导航

HEAS Data Platform · 材料科学计算数据库

Tb2YThAs4

Alexandria ALEX

Alex-ID: agm024802291 · 空间群: I4/mmm (#139)

基础信息

化学式
Tb2YThAs4
Alex-ID
agm024802291
元素数
4
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
205.21
ų
晶胞参数 a
5.9037
Å
晶胞参数 b
5.9037
Å
晶胞参数 c
7.2172
Å
α 角
65.86
°
β 角
114.14
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2YThAs4
Tb
2.00 · 25.0%
Y
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
0.0107
eV/atom
形成能
-1.5162
eV/atom
校正后总能量
-53.8780
eV
原始总能量
-53.8780
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.3701
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_368_spg23

分解产物

Y3ThAs4 Tb3ThAs4

计算时间

2024-12-08 02:37:23

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: agm024802291).

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 agm024802291
data_agm024802291
_cell_length_a     5.90371
_cell_length_b     5.90371
_cell_length_c     7.21724
_cell_angle_alpha  65.85990
_cell_angle_beta   114.14010
_cell_angle_gamma  90.00068
_cell_volume       205.20750
_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
  Tb1 Tb 0.24994 0.24994 0.50000 1.00000
  Tb2 Tb 0.75006 0.75006 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  As1 As 0.50000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.50000 0.00000 1.00000
  As3 As 0.75153 0.24847 0.50320 1.00000
  As4 As 0.24847 0.75153 0.49680 1.00000
获取直接链接