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LaTlH

Alexandria ALEX

Alex-ID: agm005680853 · 空间群: Cmcm (#63)

基础信息

化学式
LaTlH
Alex-ID
agm005680853
元素数
3
位点数
6
空间群
Cmcm (#63)
晶系
orthorhombic
体积
130.61
ų
晶胞参数 a
4.2232
Å
晶胞参数 b
4.6673
Å
晶胞参数 c
6.9532
Å
α 角
90.00
°
β 角
107.65
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LaTlH
La
2.00 · 33.3%
Tl
2.00 · 33.3%
H
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0204
eV/atom
形成能
-0.5445
eV/atom
校正后总能量
-24.3337
eV
原始总能量
-24.3337
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
2.8018
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_30_spg11

分解产物

La3Tl5 LaTl3 LaH2

计算时间

2023-06-17 15:11:17.863063

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: agm005680853).

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 agm005680853
data_agm005680853
_cell_length_a     4.22323
_cell_length_b     4.66729
_cell_length_c     6.95321
_cell_angle_alpha  90.00097
_cell_angle_beta   107.64676
_cell_angle_gamma  90.00002
_cell_volume       130.60565
_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 0.27887 0.11549 0.02015 1.00000
  La2 La 0.95122 0.61548 0.36548 1.00000
  Tl1 Tl 0.68538 0.61545 0.82992 1.00000
  Tl2 Tl 0.54475 0.11546 0.55573 1.00000
  H1 H 0.35999 0.61549 0.18213 1.00000
  H2 H 0.87010 0.11550 0.20349 1.00000
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