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La2CeThAs4

Alexandria ALEX

Alex-ID: agm020076181 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
La2CeThAs4
Alex-ID
agm020076181
元素数
4
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
226.08
ų
晶胞参数 a
7.4601
Å
晶胞参数 b
7.4601
Å
晶胞参数 c
7.4601
Å
α 角
131.80
°
β 角
131.80
°
γ 角
70.55
°

组成

元素组成（原子分数）
组成信息
化学式
La2CeThAs4
La
2.00 · 25.0%
Ce
1.00 · 12.5%
Th
1.00 · 12.5%
As
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0166
eV/atom
形成能
-1.4991
eV/atom
校正后总能量
-53.8019
eV
原始总能量
-53.8019
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0027
eV
费米能级态密度
8.2376
总磁矩
0.9020
μB

其他信息

原型 ID

ABC2D4_37_spg42

分解产物

La3ThAs4 Ce3ThAs4

计算时间

2024-11-14 01:44:31.416838

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: agm020076181).

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 agm020076181
data_agm020076181
_cell_length_a     7.46013
_cell_length_b     7.46013
_cell_length_c     7.46013
_cell_angle_alpha  131.79775
_cell_angle_beta   131.79775
_cell_angle_gamma  70.54864
_cell_volume       226.08008
_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 0.25000 0.75000 0.50000 1.00000
  La2 La 0.75000 0.25000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  As1 As 0.00000 0.50000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  As3 As 0.25092 0.25092 0.00000 1.00000
  As4 As 0.74908 0.74908 0.00000 1.00000
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