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Tb4MnCd

Alexandria ALEX

Alex-ID: agm005804643 · 空间群: C2/c (#15)

基础信息

化学式
Tb4MnCd
Alex-ID
agm005804643
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
324.38
ų
晶胞参数 a
6.0758
Å
晶胞参数 b
7.7427
Å
晶胞参数 c
7.7427
Å
α 角
111.22
°
β 角
99.61
°
γ 角
99.61
°

组成

元素组成(原子分数)
组成信息
化学式
Tb4MnCd
Tb
8.00 · 66.7%
Mn
2.00 · 16.7%
Cd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0753
eV/atom
形成能
-0.0336
eV/atom
校正后总能量
-57.6482
eV
原始总能量
-57.6482
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0146
eV
费米能级态密度
14.2799
总磁矩
0.7997
μB

其他信息

原型 ID

ABC4_180_spg2

分解产物

Tb2Cd Tb Mn

计算时间

2023-07-30 09:04:33.909768

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: agm005804643).

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 agm005804643
data_agm005804643
_cell_length_a     6.07578
_cell_length_b     7.74269
_cell_length_c     7.74269
_cell_angle_alpha  111.21654
_cell_angle_beta   99.61139
_cell_angle_gamma  99.61141
_cell_volume       324.37700
_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 0.88787 0.63451 0.79906 1.00000
  Tb2 Tb 0.04490 0.93840 0.27053 1.00000
  Tb3 Tb 0.61213 0.20094 0.36549 1.00000
  Tb4 Tb 0.45510 0.72947 0.06160 1.00000
  Tb5 Tb 0.54490 0.27053 0.93840 1.00000
  Tb6 Tb 0.38787 0.79906 0.63451 1.00000
  Tb7 Tb 0.95510 0.06160 0.72947 1.00000
  Tb8 Tb 0.11213 0.36549 0.20094 1.00000
  Mn1 Mn 0.25000 0.99903 0.00097 1.00000
  Mn2 Mn 0.75000 0.00097 0.99903 1.00000
  Cd1 Cd 0.75000 0.62490 0.37510 1.00000
  Cd2 Cd 0.25000 0.37510 0.62490 1.00000
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