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Tb2Pm(PrSb2)3

Alexandria ALEX

Alex-ID: agm044003922 · 空间群: C2/m (#12)

基础信息

化学式
Tb2Pm(PrSb2)3
Alex-ID
agm044003922
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
385.57
ų
晶胞参数 a
7.7888
Å
晶胞参数 b
7.7888
Å
晶胞参数 c
7.7838
Å
α 角
80.40
°
β 角
99.60
°
γ 角
60.01
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2Pm(PrSb2)3
Tb
2.00 · 16.7%
Pm
1.00 · 8.3%
Pr
3.00 · 25.0%
Sb
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0062
eV/atom
形成能
-1.1717
eV/atom
校正后总能量
-67.1621
eV
原始总能量
-67.1621
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2488
eV
费米能级态密度
2.1661
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

PmPr3Sb4 TbSb

计算时间

2025-02-22 05:03:21

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: agm044003922).

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 agm044003922
data_agm044003922
_cell_length_a     7.78880
_cell_length_b     7.78880
_cell_length_c     7.78382
_cell_angle_alpha  80.40161
_cell_angle_beta   99.59839
_cell_angle_gamma  60.00726
_cell_volume       385.56909
_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 0.33301 0.33301 0.00000 1.00000
  Tb2 Tb 0.66699 0.66699 0.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.16553 0.16553 0.50000 1.00000
  Pr2 Pr 0.83447 0.83447 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.41731 0.91914 0.24246 1.00000
  Sb2 Sb 0.25609 0.74391 0.75865 1.00000
  Sb3 Sb 0.58269 0.08086 0.75754 1.00000
  Sb4 Sb 0.08086 0.58269 0.24246 1.00000
  Sb5 Sb 0.74391 0.25609 0.24135 1.00000
  Sb6 Sb 0.91914 0.41731 0.75754 1.00000
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