Tb4Pm2S9

Alexandria ALEX

Alex-ID: agm005643473 · 空间群: P-3c1 (#165)

Alexandria Database API

基础信息

化学式

Tb4Pm2S9

Alex-ID

agm005643473

元素数

位点数

空间群

P-3c1 (#165)

晶系

trigonal

体积

795.09

Å³

晶胞参数 a

7.0129

晶胞参数 b

7.0126

晶胞参数 c

18.6687

α 角

90.00

β 角

90.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Tb4Pm2S9

8.00 · 26.7%

4.00 · 13.3%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0402

eV/atom

形成能

-2.4445

eV/atom

校正后总能量

-203.6891

原始总能量

-191.7468

电子结构

间接带隙

2.4632

直接带隙

2.6230

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C9_0_spg9

分解产物

TbPmS3 Tb2S3

计算时间

2023-06-15 12:38:53.030243

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005643473).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005643473
data_agm005643473
_cell_length_a     7.01294
_cell_length_b     7.01259
_cell_length_c     18.66866
_cell_angle_alpha  89.99843
_cell_angle_beta   90.00204
_cell_angle_gamma  59.99806
_cell_volume       795.08512
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.33338 0.33335 0.98345 1.00000
  Tb2 Tb 0.33328 0.33335 0.48348 1.00000
  Tb3 Tb 0.66662 0.66665 0.01655 1.00000
  Tb4 Tb 0.33305 0.33334 0.18504 1.00000
  Tb5 Tb 0.66672 0.66665 0.51652 1.00000
  Tb6 Tb 0.66641 0.66663 0.31493 1.00000
  Tb7 Tb 0.33359 0.33337 0.68507 1.00000
  Tb8 Tb 0.66695 0.66666 0.81496 1.00000
  Pm1 Pm 0.99976 0.00000 0.35336 1.00000
  Pm2 Pm 0.99978 0.99997 0.14658 1.00000
  Pm3 Pm 0.00024 1.00000 0.64664 1.00000
  Pm4 Pm 0.00022 0.00003 0.85342 1.00000
  S1 S 0.00032 0.30315 0.75004 1.00000
  S2 S 0.30341 0.69684 0.75003 1.00000
  S3 S 0.69710 0.00005 0.75003 1.00000
  S4 S 0.99968 0.69685 0.24996 1.00000
  S5 S 0.69659 0.30316 0.24997 1.00000
  S6 S 0.30290 0.99995 0.24997 1.00000
  S7 S 0.65662 0.96813 0.41637 1.00000
  S8 S 0.96805 0.37501 0.41641 1.00000
  S9 S 0.37488 0.65696 0.41644 1.00000
  S10 S 0.62473 0.03190 0.08360 1.00000
  S11 S 0.34307 0.62494 0.08358 1.00000
  S12 S 0.03191 0.34297 0.08351 1.00000
  S13 S 0.34338 0.03187 0.58363 1.00000
  S14 S 0.03195 0.62499 0.58359 1.00000
  S15 S 0.62512 0.34304 0.58356 1.00000
  S16 S 0.37527 0.96810 0.91640 1.00000
  S17 S 0.65693 0.37506 0.91642 1.00000
  S18 S 0.96809 0.65703 0.91649 1.00000

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