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Tb2Ce2Tm7

Alexandria ALEX

Alex-ID: agm005570085 · 空间群: C2/m (#12)

基础信息

化学式
Tb2Ce2Tm7
Alex-ID
agm005570085
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
343.37
ų
晶胞参数 a
7.9371
Å
晶胞参数 b
7.9371
Å
晶胞参数 c
5.9240
Å
α 角
74.35
°
β 角
74.35
°
γ 角
92.43
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2Ce2Tm7
Tb
2.00 · 18.2%
Ce
2.00 · 18.2%
Tm
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.2105
eV/atom
形成能
0.2052
eV/atom
校正后总能量
-50.1753
eV
原始总能量
-50.1753
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
22.8108
总磁矩
2.1283
μB

其他信息

原型 ID

A2B2C7_242_spg12

分解产物

Tb5Tm4 Ce TbTm5

计算时间

2023-06-08 14:45:00.698657

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: agm005570085).

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 agm005570085
data_agm005570085
_cell_length_a     7.93712
_cell_length_b     7.93712
_cell_length_c     5.92402
_cell_angle_alpha  74.35186
_cell_angle_beta   74.35186
_cell_angle_gamma  92.42771
_cell_volume       343.37222
_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 0.76882 0.76882 0.58788 1.00000
  Tb2 Tb 0.23118 0.23118 0.41212 1.00000
  Ce1 Ce 0.21512 0.78488 0.50000 1.00000
  Ce2 Ce 0.78488 0.21512 0.50000 1.00000
  Tm1 Tm 0.59170 0.06425 0.17107 1.00000
  Tm2 Tm 0.93575 0.40830 0.82893 1.00000
  Tm3 Tm 0.40830 0.93575 0.82893 1.00000
  Tm4 Tm 0.06425 0.59170 0.17107 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
  Tm6 Tm 0.40621 0.40621 0.80669 1.00000
  Tm7 Tm 0.59379 0.59379 0.19331 1.00000
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