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TbErP2

Alexandria ALEX

Alex-ID: agm033448149 · 空间群: C2/m (#12)

基础信息

化学式
TbErP2
Alex-ID
agm033448149
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
271.08
ų
晶胞参数 a
8.9386
Å
晶胞参数 b
8.9386
Å
晶胞参数 c
7.9959
Å
α 角
77.07
°
β 角
77.07
°
γ 角
25.85
°

组成

元素组成(原子分数)
组成信息
化学式
TbErP2
Tb
3.00 · 25.0%
Er
3.00 · 25.0%
P
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0022
eV/atom
形成能
-1.6113
eV/atom
校正后总能量
-79.3801
eV
原始总能量
-79.3801
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
1.2799
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_11079_spg12

分解产物

Tb3ErP4 TbEr3P4

计算时间

2024-08-04 16:00:12.107098

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: agm033448149).

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 agm033448149
data_agm033448149
_cell_length_a     8.93860
_cell_length_b     8.93860
_cell_length_c     7.99592
_cell_angle_alpha  77.06953
_cell_angle_beta   77.06953
_cell_angle_gamma  25.84655
_cell_volume       271.08043
_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 0.16621 0.16621 0.16759 1.00000
  Tb2 Tb 0.83379 0.83379 0.83241 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.83287 0.83287 0.33393 1.00000
  Er3 Er 0.16713 0.16713 0.66607 1.00000
  P1 P 0.33315 0.33315 0.08589 1.00000
  P2 P 0.33349 0.33349 0.58054 1.00000
  P3 P 0.66685 0.66685 0.91411 1.00000
  P4 P 0.00118 0.00118 0.74671 1.00000
  P5 P 0.99882 0.99882 0.25329 1.00000
  P6 P 0.66651 0.66651 0.41946 1.00000
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