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Ca2Tb4Pm5

Alexandria ALEX

Alex-ID: agm005668261 · 空间群: C2/m (#12)

基础信息

化学式
Ca2Tb4Pm5
Alex-ID
agm005668261
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
390.69
ų
晶胞参数 a
9.3391
Å
晶胞参数 b
9.3392
Å
晶胞参数 c
10.8192
Å
α 角
55.75
°
β 角
142.20
°
γ 角
137.45
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2Tb4Pm5
Ca
2.00 · 18.2%
Tb
4.00 · 36.4%
Pm
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.1862
eV/atom
形成能
0.1825
eV/atom
校正后总能量
-44.2789
eV
原始总能量
-44.2789
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
15.9211
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_296_spg12

分解产物

Tb5Pm3 Ca Pm

计算时间

2023-06-21 11:00:37.431523

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: agm005668261).

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 agm005668261
data_agm005668261
_cell_length_a     9.33915
_cell_length_b     9.33916
_cell_length_c     10.81915
_cell_angle_alpha  55.74579
_cell_angle_beta   142.19984
_cell_angle_gamma  137.45061
_cell_volume       390.68611
_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
  Ca1 Ca 0.14064 0.20198 0.34263 1.00000
  Ca2 Ca 0.85936 0.79802 0.65737 1.00000
  Tb1 Tb 0.19461 0.41905 0.61366 1.00000
  Tb2 Tb 0.80539 0.58095 0.38634 1.00000
  Tb3 Tb 0.39413 0.74667 0.14081 1.00000
  Tb4 Tb 0.60587 0.25333 0.85919 1.00000
  Pm1 Pm 0.44907 0.17172 0.10147 1.00000
  Pm2 Pm 0.55093 0.82828 0.89853 1.00000
  Pm3 Pm 0.50000 0.00000 0.50000 1.00000
  Pm4 Pm 0.92975 0.65239 0.10147 1.00000
  Pm5 Pm 0.07025 0.34761 0.89853 1.00000
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