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Tb3PrCo

Alexandria ALEX

Alex-ID: agm005804878 · 空间群: C2/m (#12)

基础信息

化学式
Tb3PrCo
Alex-ID
agm005804878
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
291.24
ų
晶胞参数 a
7.2694
Å
晶胞参数 b
7.2694
Å
晶胞参数 c
7.1986
Å
α 角
107.91
°
β 角
110.36
°
γ 角
110.55
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3PrCo
Tb
6.00 · 60.0%
Pr
2.00 · 20.0%
Co
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0356
eV/atom
形成能
-0.0789
eV/atom
校正后总能量
-52.3988
eV
原始总能量
-52.3988
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0286
eV
费米能级态密度
10.3600
总磁矩
0.0010
μB

其他信息

原型 ID

ABC3_5112_spg46

分解产物

Tb3Co Pr

计算时间

2023-07-07 14:39:36.295069

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: agm005804878).

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 agm005804878
data_agm005804878
_cell_length_a     7.26942
_cell_length_b     7.26942
_cell_length_c     7.19864
_cell_angle_alpha  107.91354
_cell_angle_beta   110.35526
_cell_angle_gamma  110.54608
_cell_volume       291.23730
_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 0.84085 0.04669 0.29650 1.00000
  Tb2 Tb 0.24981 0.45565 0.29650 1.00000
  Tb3 Tb 0.75019 0.54435 0.70350 1.00000
  Tb4 Tb 0.70474 0.45386 0.15860 1.00000
  Tb5 Tb 0.15915 0.95331 0.70350 1.00000
  Tb6 Tb 0.29526 0.54614 0.84140 1.00000
  Pr1 Pr 0.71308 0.04789 0.76098 1.00000
  Pr2 Pr 0.28692 0.95211 0.23902 1.00000
  Co1 Co 0.63889 0.74645 0.38534 1.00000
  Co2 Co 0.36111 0.25355 0.61466 1.00000
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