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Tb12Tm7Sc

Alexandria ALEX

Alex-ID: agm005778796 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Tb12Tm7Sc
Alex-ID
agm005778796
元素数
3
位点数
20
空间群
R-3m (#166)
晶系
trigonal
体积
647.08
ų
晶胞参数 a
6.0527
Å
晶胞参数 b
11.2923
Å
晶胞参数 c
11.2923
Å
α 角
116.88
°
β 角
100.29
°
γ 角
100.29
°

组成

元素组成（原子分数）
组成信息
化学式
Tb12Tm7Sc
Tb
12.00 · 60.0%
Tm
7.00 · 35.0%
Sc
1.00 · 5.0%

能量与稳定性

凸包上方能量
0.2440
eV/atom
形成能
0.2400
eV/atom
校正后总能量
-88.4199
eV
原始总能量
-88.4199
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
28.3711
总磁矩
0.0002
μB

其他信息

原型 ID

AB7C12_35_spg166

分解产物

Tb5Tm4 Tb5Tm Sc

计算时间

2023-07-16 09:25:12.717221

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: agm005778796).

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 agm005778796
data_agm005778796
_cell_length_a     6.05270
_cell_length_b     11.29232
_cell_length_c     11.29232
_cell_angle_alpha  116.87959
_cell_angle_beta   100.29213
_cell_angle_gamma  100.29214
_cell_volume       647.07747
_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 0.08542 0.58507 0.17096 1.00000
  Tb2 Tb 0.08553 0.17096 0.58589 1.00000
  Tb3 Tb 0.58003 0.64830 0.00080 1.00000
  Tb4 Tb 0.42076 0.00080 0.35249 1.00000
  Tb5 Tb 0.49964 0.41411 0.58507 1.00000
  Tb6 Tb 0.06827 0.64751 0.64830 1.00000
  Tb7 Tb 0.93173 0.35249 0.35170 1.00000
  Tb8 Tb 0.50036 0.58589 0.41493 1.00000
  Tb9 Tb 0.57924 0.99920 0.64751 1.00000
  Tb10 Tb 0.41997 0.35170 0.99920 1.00000
  Tb11 Tb 0.91447 0.82904 0.41411 1.00000
  Tb12 Tb 0.91458 0.41493 0.82904 1.00000
  Tm1 Tm 0.11739 0.75935 0.00067 1.00000
  Tm2 Tm 0.88328 0.00067 0.24132 1.00000
  Tm3 Tm 0.64196 0.75868 0.75935 1.00000
  Tm4 Tm 0.50000 0.00000 0.00000 1.00000
  Tm5 Tm 0.35804 0.24132 0.24065 1.00000
  Tm6 Tm 0.11672 0.99933 0.75868 1.00000
  Tm7 Tm 0.88261 0.24065 0.99933 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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