Tm2ThP3

Alexandria ALEX

Alex-ID: agm014608749 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Tm2ThP3

Alex-ID

agm014608749

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

552.97

Å³

晶胞参数 a

5.7115

晶胞参数 b

8.0299

晶胞参数 c

12.0570

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Tm2ThP3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0136

eV/atom

形成能

-1.5799

eV/atom

校正后总能量

-168.2984

原始总能量

-168.2984

电子结构

间接带隙

0.0000

直接带隙

0.0085

费米能级态密度

4.1267

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_2552_spg62

分解产物

TmTh4P5 Tm5ThP6

计算时间

2025-04-15 08:09:18

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: agm014608749).

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 agm014608749
data_agm014608749
_cell_length_a     5.71153
_cell_length_b     8.02985
_cell_length_c     12.05697
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       552.96555
_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 0.25000 0.87451 0.75137 1.00000
  Tm2 Tm 0.25000 0.37451 0.74863 1.00000
  Tm3 Tm 0.25000 0.87749 0.41606 1.00000
  Tm4 Tm 0.25000 0.37749 0.08394 1.00000
  Tm5 Tm 0.75000 0.62251 0.91606 1.00000
  Tm6 Tm 0.75000 0.12251 0.58394 1.00000
  Tm7 Tm 0.75000 0.62549 0.25137 1.00000
  Tm8 Tm 0.75000 0.12549 0.24863 1.00000
  Th1 Th 0.25000 0.87241 0.08159 1.00000
  Th2 Th 0.25000 0.37241 0.41841 1.00000
  Th3 Th 0.75000 0.62759 0.58159 1.00000
  Th4 Th 0.75000 0.12759 0.91841 1.00000
  P1 P 0.25000 0.63165 0.58601 1.00000
  P2 P 0.25000 0.13165 0.91399 1.00000
  P3 P 0.25000 0.61897 0.91332 1.00000
  P4 P 0.25000 0.11897 0.58668 1.00000
  P5 P 0.25000 0.62460 0.25115 1.00000
  P6 P 0.25000 0.12460 0.24885 1.00000
  P7 P 0.75000 0.87540 0.75115 1.00000
  P8 P 0.75000 0.37540 0.74885 1.00000
  P9 P 0.75000 0.88103 0.41332 1.00000
  P10 P 0.75000 0.38103 0.08668 1.00000
  P11 P 0.75000 0.86835 0.08601 1.00000
  P12 P 0.75000 0.36835 0.41399 1.00000

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