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TmTh2As3

Alexandria ALEX

Alex-ID: agm005654352 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
TmTh2As3
Alex-ID
agm005654352
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
312.95
ų
晶胞参数 a
7.2715
Å
晶胞参数 b
7.2573
Å
晶胞参数 c
7.2659
Å
α 角
80.39
°
β 角
59.97
°
γ 角
70.51
°

组成

元素组成（原子分数）
组成信息
化学式
TmTh2As3
Tm
2.00 · 16.7%
Th
4.00 · 33.3%
As
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0173
eV/atom
形成能
-1.4184
eV/atom
校正后总能量
-83.5504
eV
原始总能量
-83.5504
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0039
eV
费米能级态密度
6.4768
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_5_spg15

分解产物

TmTh4As5 Tm3ThAs4

计算时间

2023-08-07 04:51:18.423408

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: agm005654352).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005654352
data_agm005654352
_cell_length_a     7.27146
_cell_length_b     7.25725
_cell_length_c     7.26587
_cell_angle_alpha  80.38941
_cell_angle_beta   59.97453
_cell_angle_gamma  70.50983
_cell_volume       312.94911
_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 0.33252 1.00000 0.33497 1.00000
  Tm2 Tm 0.66748 0.00000 0.66503 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.00000 1.00000
  Th3 Th 0.83512 0.50000 0.32976 1.00000
  Th4 Th 0.16488 0.50000 0.67024 1.00000
  As1 As 0.57863 0.24227 0.34031 1.00000
  As2 As 0.73899 0.76024 1.00000 1.00000
  As3 As 0.42137 0.75773 0.65969 1.00000
  As4 As 0.08106 0.75773 0.34031 1.00000
  As5 As 0.91894 0.24227 0.65969 1.00000
  As6 As 0.26101 0.23976 0.00000 1.00000
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