Tm3PS2

Alexandria ALEX

Alex-ID: agm084766038 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Tm3PS2

Alex-ID

agm084766038

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

496.84

Å³

晶胞参数 a

12.8754

晶胞参数 b

12.2827

晶胞参数 c

6.7214

α 角

79.44

β 角

69.69

γ 角

30.88

组成

元素组成（原子分数）

组成信息

化学式

Tm3PS2

12.00 · 50.0%

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.0099

eV/atom

形成能

-2.0982

eV/atom

校正后总能量

-158.6732

原始总能量

-153.3655

电子结构

间接带隙

0.0000

直接带隙

0.0015

费米能级态密度

9.9342

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_2914_spg15

分解产物

Tm3PS2

计算时间

2025-03-02 01:46:10

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: agm084766038).

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 agm084766038
data_agm084766038
_cell_length_a     12.87540
_cell_length_b     12.28269
_cell_length_c     6.72142
_cell_angle_alpha  79.43777
_cell_angle_beta   69.68564
_cell_angle_gamma  30.87659
_cell_volume       496.83898
_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
  Tm1 Tm 0.84232 0.32665 0.66577 1.00000
  Tm2 Tm 0.32665 0.84232 0.16526 1.00000
  Tm3 Tm 0.66577 0.16526 0.84232 1.00000
  Tm4 Tm 0.16526 0.66577 0.32665 1.00000
  Tm5 Tm 0.40768 0.92335 0.58423 1.00000
  Tm6 Tm 0.92335 0.40768 0.08474 1.00000
  Tm7 Tm 0.58423 0.08474 0.40768 1.00000
  Tm8 Tm 0.08474 0.58423 0.92335 1.00000
  Tm9 Tm 0.00852 0.49148 0.49148 1.00000
  Tm10 Tm 0.49148 0.00852 0.00852 1.00000
  Tm11 Tm 0.24148 0.75852 0.75852 1.00000
  Tm12 Tm 0.75852 0.24148 0.24148 1.00000
  P1 P 0.16641 0.16641 0.33359 1.00000
  P2 P 0.33359 0.33359 0.16641 1.00000
  P3 P 0.08359 0.08359 0.91641 1.00000
  P4 P 0.91641 0.91641 0.08359 1.00000
  S1 S 0.83274 0.83274 0.66726 1.00000
  S2 S 0.66726 0.66726 0.83274 1.00000
  S3 S 0.41726 0.41726 0.58274 1.00000
  S4 S 0.58274 0.58274 0.41726 1.00000
  S5 S 0.99923 0.99923 0.50077 1.00000
  S6 S 0.50077 0.50077 0.99923 1.00000
  S7 S 0.25077 0.25077 0.74923 1.00000
  S8 S 0.74923 0.74923 0.25077 1.00000

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