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Tb3Er2PaAs6

Alexandria ALEX

Alex-ID: agm040849954 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Tb3Er2PaAs6
Alex-ID
agm040849954
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
293.99
ų
晶胞参数 a
7.1100
Å
晶胞参数 b
7.1100
Å
晶胞参数 c
7.1204
Å
α 角
80.44
°
β 角
99.56
°
γ 角
59.99
°

组成

元素组成（原子分数）
组成信息
化学式
Tb3Er2PaAs6
Tb
3.00 · 25.0%
Er
2.00 · 16.7%
Pa
1.00 · 8.3%
As
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0004
eV/atom
形成能
-1.4655
eV/atom
校正后总能量
-78.0043
eV
原始总能量
-78.0043
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0081
eV
费米能级态密度
4.3721
总磁矩
0.0002
μB

其他信息

原型 ID

AB2C3D6_242_spg12

分解产物

Er5PaAs6 Tb5PaAs6

计算时间

2025-01-17 16:34:41

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: agm040849954).

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 agm040849954
data_agm040849954
_cell_length_a     7.11000
_cell_length_b     7.11000
_cell_length_c     7.12039
_cell_angle_alpha  80.43771
_cell_angle_beta   99.56229
_cell_angle_gamma  59.99304
_cell_volume       293.99438
_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 0.16759 0.16759 0.50000 1.00000
  Tb2 Tb 0.83241 0.83241 0.50000 1.00000
  Tb3 Tb 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.33356 0.33356 0.00000 1.00000
  Er2 Er 0.66644 0.66644 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  As1 As 0.41226 0.91833 0.24539 1.00000
  As2 As 0.24878 0.75122 0.75564 1.00000
  As3 As 0.58774 0.08167 0.75461 1.00000
  As4 As 0.08167 0.58774 0.24539 1.00000
  As5 As 0.75122 0.24878 0.24436 1.00000
  As6 As 0.91833 0.41226 0.75461 1.00000
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