TmPa2Se3

Alexandria ALEX

Alex-ID: agm005757131 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

TmPa2Se3

Alex-ID

agm005757131

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

563.49

Å³

晶胞参数 a

5.7242

晶胞参数 b

8.0332

晶胞参数 c

12.2541

α 角

90.00

β 角

90.00

γ 角

89.96

组成

元素组成（原子分数）

组成信息

化学式

TmPa2Se3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0359

eV/atom

形成能

-1.3459

eV/atom

校正后总能量

-168.0649

原始总能量

-168.0649

电子结构

间接带隙

0.0000

直接带隙

0.0051

费米能级态密度

34.6015

总磁矩

2.8475

μB

其他信息

原型 ID

AB2C3_35_spg14

分解产物

Tm3Se4 PaSe Pa

计算时间

2023-08-24 23:00:30.967547

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: agm005757131).

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 agm005757131
data_agm005757131
_cell_length_a     5.72422
_cell_length_b     8.03324
_cell_length_c     12.25408
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.95922
_cell_volume       563.49201
_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 0.24990 0.87017 0.08655 1.00000
  Tm2 Tm 0.24990 0.37017 0.41345 1.00000
  Tm3 Tm 0.75010 0.62983 0.58655 1.00000
  Tm4 Tm 0.75010 0.12983 0.91345 1.00000
  Pa1 Pa 0.25034 0.87686 0.74697 1.00000
  Pa2 Pa 0.25034 0.37686 0.75303 1.00000
  Pa3 Pa 0.24972 0.88016 0.41796 1.00000
  Pa4 Pa 0.24972 0.38016 0.08204 1.00000
  Pa5 Pa 0.75028 0.61984 0.91796 1.00000
  Pa6 Pa 0.75028 0.11984 0.58204 1.00000
  Pa7 Pa 0.74966 0.62314 0.24697 1.00000
  Pa8 Pa 0.74966 0.12314 0.25303 1.00000
  Se1 Se 0.25010 0.61834 0.57888 1.00000
  Se2 Se 0.25010 0.11834 0.92112 1.00000
  Se3 Se 0.25027 0.63464 0.91827 1.00000
  Se4 Se 0.25027 0.13464 0.58173 1.00000
  Se5 Se 0.24964 0.62566 0.25291 1.00000
  Se6 Se 0.24964 0.12566 0.24709 1.00000
  Se7 Se 0.75036 0.87434 0.75291 1.00000
  Se8 Se 0.75036 0.37434 0.74709 1.00000
  Se9 Se 0.74973 0.86536 0.41827 1.00000
  Se10 Se 0.74973 0.36536 0.08173 1.00000
  Se11 Se 0.74990 0.88166 0.07888 1.00000
  Se12 Se 0.74990 0.38166 0.42112 1.00000

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