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TbEr2PaAs4

Alexandria ALEX

Alex-ID: agm036601508 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
TbEr2PaAs4
Alex-ID
agm036601508
元素数
4
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
194.05
ų
晶胞参数 a
7.0888
Å
晶胞参数 b
7.0888
Å
晶胞参数 c
7.0888
Å
α 角
131.78
°
β 角
131.78
°
γ 角
70.57
°

组成

元素组成（原子分数）
组成信息
化学式
TbEr2PaAs4
Tb
1.00 · 12.5%
Er
2.00 · 25.0%
Pa
1.00 · 12.5%
As
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0100
eV/atom
形成能
-1.4094
eV/atom
校正后总能量
-53.1302
eV
原始总能量
-53.1302
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0040
eV
费米能级态密度
5.0655
总磁矩
-0.0006
μB

其他信息

原型 ID

ABC2D4_41_spg42

分解产物

Er5PaAs6 Tb5PaAs6 PaAs

计算时间

2025-07-01 16:20:54

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: agm036601508).

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 agm036601508
data_agm036601508
_cell_length_a     7.08875
_cell_length_b     7.08875
_cell_length_c     7.08875
_cell_angle_alpha  131.78349
_cell_angle_beta   131.78349
_cell_angle_gamma  70.57119
_cell_volume       194.04975
_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 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.25000 0.75000 0.50000 1.00000
  Er2 Er 0.75000 0.25000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 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 0.75401 0.75401 0.00000 1.00000
  As4 As 0.24599 0.24599 0.00000 1.00000
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