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Tb3MgCo

Alexandria ALEX

Alex-ID: agm005776156 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Tb3MgCo
Alex-ID
agm005776156
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
267.46
ų
晶胞参数 a
3.5907
Å
晶胞参数 b
9.5493
Å
晶胞参数 c
7.9440
Å
α 角
88.70
°
β 角
90.00
°
γ 角
100.84
°

组成

元素组成（原子分数）
组成信息
化学式
Tb3MgCo
Tb
6.00 · 60.0%
Mg
2.00 · 20.0%
Co
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1018
eV/atom
形成能
-0.0481
eV/atom
校正后总能量
-45.7120
eV
原始总能量
-45.7120
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0409
eV
费米能级态密度
10.5790
总磁矩
-0.0002
μB

其他信息

原型 ID

ABC3_2424_spg12

分解产物

Tb4Mg3Co2 Tb12MgCo6 Tb4MgCo

计算时间

2023-07-04 16:16:35.023444

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: agm005776156).

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 agm005776156
data_agm005776156
_cell_length_a     3.59074
_cell_length_b     9.54931
_cell_length_c     7.94399
_cell_angle_alpha  88.69745
_cell_angle_beta   90.00000
_cell_angle_gamma  100.83669
_cell_volume       267.46289
_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 0.03920 0.07840 0.30822 1.00000
  Tb2 Tb 0.96080 0.92160 0.69178 1.00000
  Tb3 Tb 0.40636 0.81272 0.07640 1.00000
  Tb4 Tb 0.59364 0.18728 0.92360 1.00000
  Tb5 Tb 0.17353 0.34705 0.59233 1.00000
  Tb6 Tb 0.82647 0.65295 0.40767 1.00000
  Mg1 Mg 0.78342 0.56685 0.85022 1.00000
  Mg2 Mg 0.21658 0.43315 0.14978 1.00000
  Co1 Co 0.56341 0.12681 0.59282 1.00000
  Co2 Co 0.43659 0.87319 0.40718 1.00000
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