Ta20Pd9S50
传统材料 TRAMP-ID: mp-1217846 · 空间群: C2/m (#12)
基础信息
化学式
Ta20Pd9S50
MP-ID
mp-1217846
元素数
3
位点数
79
密度
6.6737
g/cm³
体积
1,537.71
ų
晶胞参数 a
10.3434
Å
晶胞参数 b
10.3433
Å
晶胞参数 c
15.6064
Å
α 角
79.85
°
β 角
79.85
°
γ 角
105.67
°
空间群
C2/m
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mC
稳定性
Yes
堆积分数
-
能量属性
形成能/原子
-1.20880
eV/atom
能量/原子
-7.42181
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-21.0156
eV/atom
体积/原子
19.46
ų
c/a 比
1.5088
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
0.7307
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000480
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 · 0.633
元素家族
N/A
溶质分数
0.367
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.608
家族
S-rich Multi-Component
基质元素
S · 0.633
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-1217846
参考引用
The crystal structure and related material properties of Ta20Pd9S50 were obtained from the Materials Project database (MP-ID: mp-1217846, 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_Ta20Pd9S50
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.34335216
_cell_length_b 10.34331708
_cell_length_c 15.60635289
_cell_angle_alpha 79.85376277
_cell_angle_beta 79.85406572
_cell_angle_gamma 105.67146328
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta20Pd9S50
_chemical_formula_sum 'Ta20 Pd9 S50'
_cell_volume 1537.70604960
_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
Ta Ta0 1 0.64857686 0.64858701 0.62179342 1.0
Ta Ta1 1 0.84908646 0.44723427 0.62362951 1.0
Ta Ta2 1 0.04610781 0.24666213 0.62340387 1.0
Ta Ta3 1 0.24666318 0.04607964 0.62340104 1.0
Ta Ta4 1 0.44723631 0.84908847 0.62363078 1.0
Ta Ta5 1 0.55279540 0.15096102 0.37632964 1.0
Ta Ta6 1 0.75335583 0.95391436 0.37656047 1.0
Ta Ta7 1 0.95391551 0.75335350 0.37655681 1.0
Ta Ta8 1 0.15096027 0.55280613 0.37632168 1.0
Ta Ta9 1 0.35142590 0.35143505 0.37817124 1.0
Ta Ta10 1 0.67357556 0.47126337 0.81641737 1.0
Ta Ta11 1 0.87256350 0.27143347 0.81738094 1.0
Ta Ta12 1 0.07172166 0.07169428 0.81692624 1.0
Ta Ta13 1 0.27145852 0.87257022 0.81736662 1.0
Ta Ta14 1 0.47124414 0.67360453 0.81640742 1.0
Ta Ta15 1 0.52873181 0.32641623 0.18360675 1.0
Ta Ta16 1 0.72855571 0.12742929 0.18265614 1.0
Ta Ta17 1 0.92824350 0.92824589 0.18309665 1.0
Ta Ta18 1 0.12742970 0.72856115 0.18265082 1.0
Ta Ta19 1 0.32642360 0.52873777 0.18359910 1.0
Pd Pd20 1 0.90006485 0.09990761 0.00004596 1.0
Pd Pd21 1 0.09992168 0.90004083 0.00003995 1.0
Pd Pd22 1 0.30044787 0.69953084 0.00006686 1.0
Pd Pd23 1 0.49998167 0.49998281 0.00002186 1.0
Pd Pd24 1 0.69950288 0.30042971 0.00007970 1.0
Pd Pd25 1 0.10049968 0.89949443 0.49996176 1.0
Pd Pd26 1 0.69547911 0.30454472 0.49995749 1.0
Pd Pd27 1 0.30456244 0.69550289 0.49994302 1.0
Pd Pd28 1 0.89948838 0.10049010 0.49996507 1.0
S S29 1 0.44490696 0.04598642 0.69184755 1.0
S S30 1 0.64695227 0.84607312 0.69086810 1.0
S S31 1 0.84607151 0.64694547 0.69086702 1.0
S S32 1 0.04597895 0.44490016 0.69185153 1.0
S S33 1 0.24499200 0.24497801 0.69104235 1.0
S S34 1 0.75500614 0.75500902 0.30893777 1.0
S S35 1 0.95402908 0.55510924 0.30812466 1.0
S S36 1 0.15393597 0.35307125 0.30910047 1.0
S S37 1 0.35306418 0.15393276 0.30910493 1.0
S S38 1 0.55510576 0.95402561 0.30813230 1.0
S S39 1 0.44932317 0.24838250 0.50246350 1.0
S S40 1 0.65295179 0.05900655 0.50425853 1.0
S S41 1 0.85360065 0.85358394 0.50334649 1.0
S S42 1 0.05899784 0.65295432 0.50425411 1.0
S S43 1 0.24838752 0.44934611 0.50246377 1.0
S S44 1 0.75165923 0.55070316 0.49745398 1.0
S S45 1 0.94104086 0.34706327 0.49567615 1.0
S S46 1 0.14641009 0.14641717 0.49658275 1.0
S S47 1 0.34707091 0.94104413 0.49567386 1.0
S S48 1 0.55070080 0.75166684 0.49745220 1.0
S S49 1 0.62378410 0.22389201 0.87994073 1.0
S S50 1 0.82337208 0.02322263 0.88035921 1.0
S S51 1 0.02323451 0.82334128 0.88035787 1.0
S S52 1 0.22387701 0.62378181 0.87994056 1.0
S S53 1 0.42537907 0.42540840 0.87890271 1.0
S S54 1 0.57457684 0.57457326 0.12108062 1.0
S S55 1 0.77611344 0.37621038 0.12015229 1.0
S S56 1 0.97674506 0.17660889 0.11968901 1.0
S S57 1 0.17660044 0.97674491 0.11967998 1.0
S S58 1 0.37621789 0.77612412 0.12014631 1.0
S S59 1 0.59770460 0.39901761 0.68597758 1.0
S S60 1 0.79651708 0.19712250 0.68896884 1.0
S S61 1 -0.00368436 -0.00369451 0.68869293 1.0
S S62 1 0.19712278 0.79650202 0.68896702 1.0
S S63 1 0.39900979 0.59770826 0.68597810 1.0
S S64 1 0.60100340 0.40233104 0.31397825 1.0
S S65 1 0.80291406 0.20351451 0.31101103 1.0
S S66 1 0.00370914 0.00370279 0.31127144 1.0
S S67 1 0.20351430 0.80291427 0.31100421 1.0
S S68 1 0.40232813 0.60100922 0.31397542 1.0
S S69 1 0.26924064 0.06986230 0.88530210 1.0
S S70 1 0.46935565 0.86967954 0.88522389 1.0
S S71 1 0.66862497 0.66864298 0.88440675 1.0
S S72 1 0.86964470 0.46933616 0.88522924 1.0
S S73 1 0.06987020 0.26922139 0.88529943 1.0
S S74 1 0.93008660 0.73070023 0.11478298 1.0
S S75 1 0.13031800 0.53062238 0.11486434 1.0
S S76 1 0.33131462 0.33131297 0.11565899 1.0
S S77 1 0.53060225 0.13029618 0.11488220 1.0
S S78 1 0.73069747 0.93008971 0.11478577 1.0