Na17Pd15F48
传统材料 TRAMP-ID: mp-686372 · 空间群: P1 (#1)
基础信息
化学式
Na17Pd15F48
MP-ID
mp-686372
元素数
3
位点数
160
密度
4.0571
g/cm³
体积
2,373.11
ų
晶胞参数 a
6.8491
Å
晶胞参数 b
6.9336
Å
晶胞参数 c
59.4610
Å
α 角
116.92
°
β 角
107.40
°
γ 角
89.86
°
空间群
P1
点群
1
晶体系统
Triclinic
Bravais 格子
aP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-2.13088
eV/atom
能量/原子
-4.53597
eV/atom
凸包距离
0.0135
eV/atom
未修正能量
-4.2588
eV/atom
体积/原子
14.83
ų
c/a 比
8.6816
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
Yes
总磁矩
11.4112
μB
磁有序
FM
磁性位点数
8
磁化强度/体积
0.004810
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
F · 0.600
元素家族
N/A
溶质分数
0.400
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.523
家族
F-rich Multi-Component
基质元素
F · 0.600
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-686372
参考引用
The crystal structure and related material properties of Na17Pd15F48 were obtained from the Materials Project database (MP-ID: mp-686372, database version v2026.04.13).
文献引用
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Na17Pd15F48
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84904605
_cell_length_b 6.93360039
_cell_length_c 59.46095998
_cell_angle_alpha 116.91667275
_cell_angle_beta 107.39803680
_cell_angle_gamma 89.86238426
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na17Pd15F48
_chemical_formula_sum 'Na34 Pd30 F96'
_cell_volume 2373.10763016
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.49758935 0.23785065 0.87429869 1.0
Na Na1 1 0.49141143 0.75650184 0.87425544 1.0
Na Na2 1 0.00023902 0.50025001 0.62506338 1.0
Na Na3 1 0.00113039 0.00166184 0.56284412 1.0
Na Na4 1 0.49940272 0.24046852 0.74983232 1.0
Na Na5 1 0.50016739 0.75933251 0.75011081 1.0
Na Na6 1 0.99888470 0.49847455 0.93708453 1.0
Na Na7 1 0.99696094 0.48964841 0.87330718 1.0
Na Na8 1 0.49983949 0.24070108 0.62495012 1.0
Na Na9 1 0.50060872 0.75989521 0.62522543 1.0
Na Na10 1 0.99893296 0.99844247 0.81221215 1.0
Na Na11 1 0.99905624 0.49973092 0.81228201 1.0
Na Na12 1 0.00076965 0.50125087 0.31281177 1.0
Na Na13 1 0.99978839 0.49971801 0.74992776 1.0
Na Na14 1 0.50874193 0.24368451 0.50071791 1.0
Na Na15 1 0.50233312 0.76179525 0.50065968 1.0
Na Na16 1 0.99995773 -0.00000372 0.68748254 1.0
Na Na17 1 -0.00001159 0.49985062 0.68748184 1.0
Na Na18 1 0.50624198 0.24170609 0.37525050 1.0
Na Na19 1 0.49471647 0.75912711 0.37496783 1.0
Na Na20 1 0.00094470 0.50052419 0.56275553 1.0
Na Na21 1 0.00297286 0.51040390 0.50170307 1.0
Na Na22 1 0.50600909 0.24228750 0.25034418 1.0
Na Na23 1 0.50066578 0.76004014 0.25031200 1.0
Na Na24 1 0.99929144 0.50606570 0.99981107 1.0
Na Na25 1 0.00104779 0.50084560 0.43781461 1.0
Na Na26 1 0.00053684 0.50085052 0.37517852 1.0
Na Na27 1 0.49385785 0.23884077 0.12442411 1.0
Na Na28 1 0.49918997 0.75830419 0.12486717 1.0
Na Na29 1 0.00049223 0.50035111 0.25085175 1.0
Na Na30 1 0.49926904 0.24005075 0.99976439 1.0
Na Na31 1 0.49983698 0.75940011 0.00001627 1.0
Na Na32 1 0.99966468 0.49320306 0.12413078 1.0
Na Na33 1 0.99949322 0.99910048 0.06230993 1.0
Pd Pd34 1 0.00097323 0.00216907 0.87530021 1.0
Pd Pd35 1 -0.00027827 -0.00025884 0.74992613 1.0
Pd Pd36 1 0.47658035 0.74116669 0.93355075 1.0
Pd Pd37 1 0.52412700 0.25949757 0.94158522 1.0
Pd Pd38 1 -0.00004379 0.00018394 0.62506359 1.0
Pd Pd39 1 0.47612504 0.73297668 0.80845043 1.0
Pd Pd40 1 0.52451363 0.26747195 0.81663367 1.0
Pd Pd41 1 -0.00058460 0.99801362 0.49973520 1.0
Pd Pd42 1 0.99940294 0.99897206 0.93731460 1.0
Pd Pd43 1 0.47658733 0.73357064 0.68352299 1.0
Pd Pd44 1 0.52389102 0.26668992 0.69154117 1.0
Pd Pd45 1 0.00018851 0.00030735 0.37507600 1.0
Pd Pd46 1 0.47578691 0.73264768 0.55845749 1.0
Pd Pd47 1 0.52351117 0.26700655 0.56648342 1.0
Pd Pd48 1 0.00026345 0.00056905 0.31259332 1.0
Pd Pd49 1 0.99840747 -0.00058886 0.24963339 1.0
Pd Pd50 1 0.47572695 0.73936274 0.43342017 1.0
Pd Pd51 1 0.52360465 0.25991041 0.44149741 1.0
Pd Pd52 1 0.00149500 0.00184383 0.12528222 1.0
Pd Pd53 1 0.47541456 0.73846110 0.30834027 1.0
Pd Pd54 1 0.52374538 0.26092537 0.31651172 1.0
Pd Pd55 1 -0.00008567 0.99833344 0.00000345 1.0
Pd Pd56 1 0.00063113 0.00128723 0.43785456 1.0
Pd Pd57 1 0.47566664 0.73369725 0.18345593 1.0
Pd Pd58 1 0.52423823 0.26643568 0.19149627 1.0
Pd Pd59 1 0.47658873 0.72682654 0.05853642 1.0
Pd Pd60 1 0.52427447 0.27330034 0.06658158 1.0
Pd Pd61 1 -0.00004903 0.50070877 0.18758925 1.0
Pd Pd62 1 0.99991338 0.99983735 0.18734122 1.0
Pd Pd63 1 -0.00027563 0.49887202 0.06225662 1.0
F F64 1 0.11684360 0.72399794 0.98320441 1.0
F F65 1 0.11631407 0.13894844 0.98218280 1.0
F F66 1 0.17320211 0.72183978 0.92863224 1.0
F F67 1 0.22357494 0.24585546 0.93894414 1.0
F F68 1 0.12189871 0.14398670 0.85878812 1.0
F F69 1 0.11911750 0.72788536 0.85897181 1.0
F F70 1 0.54525422 0.89819900 0.97298172 1.0
F F71 1 0.17634778 0.71295605 0.80343366 1.0
F F72 1 0.39368703 0.57400621 0.89423154 1.0
F F73 1 0.22870710 0.25339083 0.81359436 1.0
F F74 1 0.60909625 0.42569320 0.98116973 1.0
F F75 1 0.45518273 0.10447117 0.90235576 1.0
F F76 1 0.12280216 0.14552478 0.73387665 1.0
F F77 1 0.12053376 0.72754242 0.73376547 1.0
F F78 1 0.54851250 0.89434273 0.84808218 1.0
F F79 1 0.17621682 0.71244346 0.67828245 1.0
F F80 1 0.39433825 0.57304356 0.76913058 1.0
F F81 1 0.22873156 0.25241219 0.68837901 1.0
F F82 1 0.77714015 0.75486570 0.93624674 1.0
F F83 1 0.60851681 0.43059569 0.85627555 1.0
F F84 1 0.82814208 0.27915775 0.94662179 1.0
F F85 1 0.45035420 0.10524853 0.77724451 1.0
F F86 1 0.12292428 0.14585098 0.60895770 1.0
F F87 1 0.12064455 0.72791185 0.60882885 1.0
F F88 1 0.88186830 0.27651274 0.89166487 1.0
F F89 1 0.88255768 0.86199806 0.89310755 1.0
F F90 1 0.54977263 0.89488480 0.72282555 1.0
F F91 1 0.17541936 0.71164711 0.55311972 1.0
F F92 1 0.39399618 0.57268185 0.64408575 1.0
F F93 1 0.22776602 0.25262271 0.56338314 1.0
F F94 1 0.77190241 0.74711239 0.81152554 1.0
F F95 1 0.60587394 0.42712567 0.73086941 1.0
F F96 1 0.82534691 0.28864833 0.82196753 1.0
F F97 1 0.45035073 0.10515155 0.65218068 1.0
F F98 1 0.11814717 0.72321615 0.48331930 1.0
F F99 1 0.11782155 0.13828944 0.48194204 1.0
F F100 1 0.87715078 0.85425015 0.76606156 1.0
F F101 1 0.87948409 0.27226636 0.76619253 1.0
F F102 1 0.55016164 0.89472430 0.59779250 1.0
F F103 1 0.17176683 0.72051206 0.42838523 1.0
F F104 1 0.39192104 0.56985750 0.51885380 1.0
F F105 1 0.22285535 0.24531616 0.43876278 1.0
F F106 1 0.77126489 0.74759869 0.68662176 1.0
F F107 1 0.60534340 0.42660717 0.60577651 1.0
F F108 1 0.82331986 0.28747197 0.69669522 1.0
F F109 1 0.45031414 0.10565086 0.52687272 1.0
F F110 1 0.11664954 0.72407464 0.35855314 1.0
F F111 1 0.11676789 0.13722724 0.35684745 1.0
F F112 1 0.87705990 0.85434833 0.64109370 1.0
F F113 1 0.87926803 0.27225399 0.64120520 1.0
F F114 1 0.54522664 0.89587771 0.47266150 1.0
F F115 1 0.17123275 0.71945321 0.30330198 1.0
F F116 1 0.39083997 0.57066132 0.39381786 1.0
F F117 1 0.22340079 0.24677184 0.31385420 1.0
F F118 1 0.77154149 0.74688099 0.56149633 1.0
F F119 1 0.60645995 0.42603584 0.48079543 1.0
F F120 1 0.82311413 0.28701251 0.57154220 1.0
F F121 1 0.45491757 0.10424275 0.40199343 1.0
F F122 1 0.11264301 0.71803581 0.23190292 1.0
F F123 1 0.11535410 0.13813471 0.23171533 1.0
F F124 1 0.87819486 0.85600552 0.51627194 1.0
F F125 1 0.88102794 0.27229575 0.51605782 1.0
F F126 1 0.54474814 0.89464902 0.34778112 1.0
F F127 1 0.16902659 0.71250292 0.17818343 1.0
F F128 1 0.38926587 0.57194448 0.26867345 1.0
F F129 1 0.22291404 0.25495232 0.18892469 1.0
F F130 1 0.77634751 0.75343476 0.43608803 1.0
F F131 1 0.60841538 0.42890889 0.35605103 1.0
F F132 1 0.82699949 0.27846218 0.44638621 1.0
F F133 1 0.45428430 0.10306903 0.27698810 1.0
F F134 1 0.11291635 0.71966947 0.10682288 1.0
F F135 1 0.11835074 0.14570282 0.10850115 1.0
F F136 1 0.88342893 0.86308363 0.39321163 1.0
F F137 1 0.88339299 0.27622650 0.39151070 1.0
F F138 1 0.54317319 0.89434760 0.22296974 1.0
F F139 1 0.17256589 0.70658083 0.05345453 1.0
F F140 1 0.39030633 0.57328368 0.14374197 1.0
F F141 1 0.22376613 0.26288021 0.06394696 1.0
F F142 1 0.77584317 0.75255311 0.31096160 1.0
F F143 1 0.60963080 0.43023280 0.23125352 1.0
F F144 1 0.82771065 0.27983698 0.32153004 1.0
F F145 1 0.45684455 0.10309543 0.15204351 1.0
F F146 1 0.88409332 0.86211190 0.26794969 1.0
F F147 1 0.88410922 0.27564184 0.26662313 1.0
F F148 1 0.54560768 0.89427562 0.09798057 1.0
F F149 1 0.39130639 0.56953443 0.01893045 1.0
F F150 1 0.77711777 0.74573570 0.18605083 1.0
F F151 1 0.61086139 0.42951195 0.10630522 1.0
F F152 1 0.83095906 0.28749991 0.19679682 1.0
F F153 1 0.45528959 0.10802946 0.02723647 1.0
F F154 1 0.88451452 0.85937853 0.14283476 1.0
F F155 1 0.88747178 0.28267311 0.14342785 1.0
F F156 1 0.77710042 0.73716653 0.06119763 1.0
F F157 1 0.82841521 0.29375862 0.07166570 1.0
F F158 1 0.88057062 0.85512866 0.01665517 1.0
F F159 1 0.88609166 0.27995719 0.01793948 1.0