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Tb2Sm5Tm12

Alexandria ALEX

Alex-ID: agm005662445 · 空间群: P-1 (#2)

基础信息

化学式
Tb2Sm5Tm12
Alex-ID
agm005662445
元素数
3
位点数
19
空间群
P-1 (#2)
晶系
triclinic
体积
591.41
ų
晶胞参数 a
6.1161
Å
晶胞参数 b
10.5921
Å
晶胞参数 c
12.7111
Å
α 角
133.79
°
β 角
94.75
°
γ 角
84.36
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2Sm5Tm12
Tb
2.00 · 10.5%
Sm
5.00 · 26.3%
Tm
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0295
eV/atom
形成能
0.0242
eV/atom
校正后总能量
-86.0807
eV
原始总能量
-86.0807
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
25.3063
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_344_spg2

分解产物

Tb(SmTm3)2 Sm

计算时间

2023-06-26 07:58:58.543723

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: agm005662445).

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 agm005662445
data_agm005662445
_cell_length_a     6.11608
_cell_length_b     10.59214
_cell_length_c     12.71106
_cell_angle_alpha  133.79173
_cell_angle_beta   94.75368
_cell_angle_gamma  84.35876
_cell_volume       591.41195
_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 0.57989 0.84349 0.81730 1.00000
  Tb2 Tb 0.42011 0.15651 0.18270 1.00000
  Sm1 Sm 0.26271 0.47421 0.55300 1.00000
  Sm2 Sm 0.15839 0.68444 0.13170 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.84161 0.31556 0.86830 1.00000
  Sm5 Sm 0.73729 0.52579 0.44700 1.00000
  Tm1 Tm 0.94603 0.10404 0.28795 1.00000
  Tm2 Tm 0.10415 0.79023 0.92160 1.00000
  Tm3 Tm 0.63087 0.73726 0.02641 1.00000
  Tm4 Tm 0.21122 0.57860 0.34131 1.00000
  Tm5 Tm 0.68353 0.63187 0.23686 1.00000
  Tm6 Tm 0.52583 0.94807 0.60573 1.00000
  Tm7 Tm 0.47417 0.05193 0.39427 1.00000
  Tm8 Tm 0.78878 0.42140 0.65869 1.00000
  Tm9 Tm 0.31647 0.36813 0.76314 1.00000
  Tm10 Tm 0.89585 0.20977 0.07840 1.00000
  Tm11 Tm 0.36913 0.26274 0.97359 1.00000
  Tm12 Tm 0.05397 0.89596 0.71205 1.00000
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