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Tb3PmPr7

Alexandria ALEX

Alex-ID: agm005980906 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Tb3PmPr7
Alex-ID
agm005980906
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
397.43
ų
晶胞参数 a
6.5005
Å
晶胞参数 b
7.8801
Å
晶胞参数 c
7.8801
Å
α 角
81.90
°
β 角
85.46
°
γ 角
85.46
°

组成

元素组成（原子分数）
组成信息
化学式
Tb3PmPr7
Tb
3.00 · 27.3%
Pm
1.00 · 9.1%
Pr
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.2277
eV/atom
形成能
0.2246
eV/atom
校正后总能量
-49.6643
eV
原始总能量
-49.6643
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
15.4118
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C7_118_spg12

分解产物

Tb4PmPr3 Tb4Pm3Pr Pr

计算时间

2023-08-12 09:06:09.607992

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: agm005980906).

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 agm005980906
data_agm005980906
_cell_length_a     6.50049
_cell_length_b     7.88015
_cell_length_c     7.88015
_cell_angle_alpha  81.89825
_cell_angle_beta   85.46345
_cell_angle_gamma  85.46343
_cell_volume       397.43288
_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 0.00000 0.83114 0.16886 1.00000
  Tb2 Tb 0.50000 0.00000 0.00000 1.00000
  Tb3 Tb 1.00000 0.16886 0.83114 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.78656 0.23527 0.23527 1.00000
  Pr2 Pr 0.73904 0.92728 0.57637 1.00000
  Pr3 Pr 0.26096 0.42363 0.07272 1.00000
  Pr4 Pr 0.73904 0.57637 0.92728 1.00000
  Pr5 Pr 0.00000 0.50000 0.50000 1.00000
  Pr6 Pr 0.26096 0.07272 0.42363 1.00000
  Pr7 Pr 0.21344 0.76473 0.76473 1.00000
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