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LaTm2As3

Alexandria ALEX

Alex-ID: agm005759324 · 空间群: Immm (#71)

基础信息

化学式
LaTm2As3
Alex-ID
agm005759324
元素数
3
位点数
6
空间群
Immm (#71)
晶系
orthorhombic
体积
154.26
ų
晶胞参数 a
4.1685
Å
晶胞参数 b
5.9221
Å
晶胞参数 c
7.2222
Å
α 角
114.20
°
β 角
106.77
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LaTm2As3
La
1.00 · 16.7%
Tm
2.00 · 33.3%
As
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0316
eV/atom
形成能
-1.4969
eV/atom
校正后总能量
-36.8004
eV
原始总能量
-36.8004
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2200
eV
费米能级态密度
0.6557
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_4_spg71

分解产物

TmAs LaAs

计算时间

2023-08-07 04:36:33.780284

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: agm005759324).

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 agm005759324
data_agm005759324
_cell_length_a     4.16853
_cell_length_b     5.92208
_cell_length_c     7.22225
_cell_angle_alpha  114.20412
_cell_angle_beta   106.77351
_cell_angle_gamma  90.00001
_cell_volume       154.26305
_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
  La1 La 0.00000 0.50000 0.00000 1.00000
  Tm1 Tm 0.66537 0.16537 0.33074 1.00000
  Tm2 Tm 0.33463 0.83463 0.66926 1.00000
  As1 As 0.32419 0.32419 0.64838 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  As3 As 0.67581 0.67581 0.35162 1.00000
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