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Tb2PrHoTh

Alexandria ALEX

Alex-ID: agm004998317 · 空间群: P2/c (#13)

Alexandria Database API

基础信息

化学式
Tb2PrHoTh
Alex-ID
agm004998317
元素数
4
位点数
10
空间群
P2/c (#13)
晶系
monoclinic
体积
347.95
ų
晶胞参数 a
6.4499
Å
晶胞参数 b
8.5997
Å
晶胞参数 c
6.3582
Å
α 角
99.39
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tb2PrHoTh
Tb
4.00 · 40.0%
Pr
2.00 · 20.0%
Ho
2.00 · 20.0%
Th
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.3429
eV/atom
形成能
0.3337
eV/atom
校正后总能量
-48.7624
eV
原始总能量
-48.7624
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0106
eV
费米能级态密度
14.0207
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1687_spg13

分解产物

Tb5Pr3 Tb5Pr HoTh

计算时间

2022-07-05 01:49:18.960455

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: agm004998317).

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 agm004998317
data_agm004998317
_cell_length_a     6.44992
_cell_length_b     8.59972
_cell_length_c     6.35822
_cell_angle_alpha  99.39151
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       347.94732
_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 0.68390 0.68443 0.79995 1.00000
  Tb2 Tb 0.68390 0.31557 0.70005 1.00000
  Tb3 Tb 0.31610 0.68443 0.29995 1.00000
  Tb4 Tb 0.31610 0.31557 0.20005 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.17189 0.50000 0.75000 1.00000
  Ho2 Ho 0.82811 0.50000 0.25000 1.00000
  Th1 Th 0.54772 0.00000 0.25000 1.00000
  Th2 Th 0.45228 0.00000 0.75000 1.00000
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