Sm39S56
传统材料 TRAMP-ID: mp-684860 · 空间群: P1 (#1)
基础信息
化学式
Sm39S56
MP-ID
mp-684860
元素数
2
位点数
95
密度
5.9320
g/cm³
体积
2,144.18
ų
晶胞参数 a
7.3627
Å
晶胞参数 b
7.3576
Å
晶胞参数 c
51.4264
Å
α 角
109.41
°
β 角
109.59
°
γ 角
109.43
°
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
-2.33259
eV/atom
能量/原子
-6.70858
eV/atom
凸包距离
0.0244
eV/atom
未修正能量
-6.4121
eV/atom
体积/原子
22.57
ų
c/a 比
6.9848
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
No
总磁矩
0.0664
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000030
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
S · 0.589
元素家族
N/A
溶质分数
0.411
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.565
家族
Binary Alloy
基质元素
S · 0.589
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-684860
参考引用
The crystal structure and related material properties of Sm39S56 were obtained from the Materials Project database (MP-ID: mp-684860, 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_Sm39S56
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36264651
_cell_length_b 7.35756334
_cell_length_c 51.42644413
_cell_angle_alpha 109.40741997
_cell_angle_beta 109.59063689
_cell_angle_gamma 109.42858814
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm39S56
_chemical_formula_sum 'Sm39 S56'
_cell_volume 2144.18355963
_cell_formula_units_Z 1
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
Sm Sm0 1 0.13330348 0.75489569 0.98336972 1.0
Sm Sm1 1 0.25206181 0.62753321 0.91100912 1.0
Sm Sm2 1 0.12035741 0.74071352 0.83639060 1.0
Sm Sm3 1 0.37494842 0.25033149 0.94609367 1.0
Sm Sm4 1 0.13486512 0.74509157 0.69933941 1.0
Sm Sm5 1 0.62929720 0.37931138 0.89299658 1.0
Sm Sm6 1 0.74949824 0.87095996 0.87371794 1.0
Sm Sm7 1 0.36017280 0.24205032 0.80074217 1.0
Sm Sm8 1 0.25016009 0.62688690 0.62530249 1.0
Sm Sm9 1 0.87825739 0.12836965 0.96408714 1.0
Sm Sm10 1 0.12594928 0.75107654 0.55375921 1.0
Sm Sm11 1 0.63205728 0.38464354 0.75115947 1.0
Sm Sm12 1 0.37958459 0.25269428 0.66082397 1.0
Sm Sm13 1 0.74952217 0.87753208 0.73292162 1.0
Sm Sm14 1 0.85035393 0.10867361 0.81931961 1.0
Sm Sm15 1 0.24008211 0.61940680 0.47911065 1.0
Sm Sm16 1 0.63134065 0.38200276 0.60728639 1.0
Sm Sm17 1 0.74919810 0.87198894 0.58887581 1.0
Sm Sm18 1 0.37223097 0.25052181 0.51691880 1.0
Sm Sm19 1 0.88571699 0.14051397 0.68135911 1.0
Sm Sm20 1 0.24523363 0.63571971 0.34235407 1.0
Sm Sm21 1 0.12718440 0.74962426 0.26802093 1.0
Sm Sm22 1 0.60887568 0.35075079 0.46228076 1.0
Sm Sm23 1 0.74222754 0.86008485 0.44365405 1.0
Sm Sm24 1 0.37794204 0.24973703 0.37583548 1.0
Sm Sm25 1 0.88118430 0.13104906 0.53602469 1.0
Sm Sm26 1 0.25444257 0.62742119 0.19623902 1.0
Sm Sm27 1 0.11903927 0.74725373 0.12418331 1.0
Sm Sm28 1 0.64082294 0.38630864 0.32441072 1.0
Sm Sm29 1 0.75385130 0.88108379 0.30381950 1.0
Sm Sm30 1 0.37386186 0.25125434 0.23208283 1.0
Sm Sm31 1 0.88499181 0.13170395 0.39404410 1.0
Sm Sm32 1 0.25476471 0.63658966 0.05639634 1.0
Sm Sm33 1 0.61549092 0.36981592 0.17561697 1.0
Sm Sm34 1 0.73935294 0.84898847 0.15770640 1.0
Sm Sm35 1 0.87883901 0.12885734 0.25002468 1.0
Sm Sm36 1 0.61488418 0.37319586 0.03779841 1.0
Sm Sm37 1 0.76541958 0.88588538 0.02071969 1.0
Sm Sm38 1 0.87325573 0.12657765 0.10597041 1.0
S S39 1 0.99911141 0.85306870 0.92824899 1.0
S S40 1 0.00115550 0.35524246 0.92886181 1.0
S S41 1 0.99334477 0.85895149 0.78643006 1.0
S S42 1 0.99691945 0.34141053 0.78554144 1.0
S S43 1 0.14907812 0.14787378 0.87817492 1.0
S S44 1 0.35692193 0.49868568 0.85686068 1.0
S S45 1 0.50190216 0.00072901 0.97896551 1.0
S S46 1 0.64490975 0.64423880 0.94926718 1.0
S S47 1 0.00094266 0.85859271 0.64333515 1.0
S S48 1 0.49962463 0.99900754 0.90780660 1.0
S S49 1 0.13946050 0.12848136 0.73378440 1.0
S S50 1 0.99773484 0.35493450 0.64284306 1.0
S S51 1 0.35617812 0.49492215 0.71297952 1.0
S S52 1 0.65815627 0.65050186 0.80847520 1.0
S S53 1 0.50605819 0.01213385 0.83849531 1.0
S S54 1 0.99857035 0.85675929 0.49971719 1.0
S S55 1 0.86264266 0.50296451 0.85754410 1.0
S S56 1 0.14678254 0.14728256 0.59263846 1.0
S S57 1 0.49889692 0.00400838 0.76349554 1.0
S S58 1 0.00399609 0.36337810 0.50046137 1.0
S S59 1 0.35204881 0.49861225 0.57118241 1.0
S S60 1 0.49905112 0.99956792 0.69315145 1.0
S S61 1 0.63981617 0.64358651 0.66242909 1.0
S S62 1 0.99455108 0.85586577 0.35585970 1.0
S S63 1 0.83874271 0.49874112 0.71347564 1.0
S S64 1 0.15037609 0.15796447 0.45135167 1.0
S S65 1 0.50418863 0.99799831 0.62207613 1.0
S S66 1 0.51240291 0.00634230 0.48149672 1.0
S S67 1 0.99872418 0.33824668 0.35634036 1.0
S S68 1 0.35878688 0.49327745 0.42924456 1.0
S S69 1 0.64814408 0.65001371 0.52103223 1.0
S S70 1 0.50010522 0.00208019 0.55137245 1.0
S S71 1 0.99944220 0.85678374 0.21439061 1.0
S S72 1 0.85344078 0.50105922 0.57156453 1.0
S S73 1 0.14384756 0.14005912 0.30531101 1.0
S S74 1 0.99764052 0.35589090 0.21387810 1.0
S S75 1 0.35908445 0.50083635 0.28619182 1.0
S S76 1 0.50411419 0.99927935 0.40642068 1.0
S S77 1 0.62888212 0.63984590 0.37669793 1.0
S S78 1 0.99817012 0.84280628 0.07162215 1.0
S S79 1 0.84108243 0.49671637 0.42835000 1.0
S S80 1 0.14734752 0.14760109 0.16412330 1.0
S S81 1 0.49878387 0.99859307 0.33587759 1.0
S S82 1 0.98826457 0.35377684 0.07069934 1.0
S S83 1 0.34394805 0.50449474 0.14367683 1.0
S S84 1 0.50004422 0.00542045 0.26506365 1.0
S S85 1 0.50302986 0.99204727 0.12330721 1.0
S S86 1 0.65009827 0.64490437 0.23498580 1.0
S S87 1 0.85643911 0.49877210 0.28568594 1.0
S S88 1 0.13648598 0.14221759 0.01860811 1.0
S S89 1 0.50321780 0.00699065 0.19473987 1.0
S S90 1 0.35989928 0.50023052 0.99955151 1.0
S S91 1 0.65439652 0.65937306 0.09361681 1.0
S S92 1 0.86505030 0.50362102 0.14418344 1.0
S S93 1 0.49851897 0.99076847 0.04861729 1.0
S S94 1 0.85882412 0.50034793 0.00027471 1.0