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Tb8TmSc3

Alexandria ALEX

Alex-ID: agm005998059 · 空间群: P1 (#1)

基础信息

化学式
Tb8TmSc3
Alex-ID
agm005998059
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
362.13
ų
晶胞参数 a
5.8015
Å
晶胞参数 b
9.3007
Å
晶胞参数 c
8.9944
Å
α 角
123.95
°
β 角
112.15
°
γ 角
88.43
°

组成

元素组成(原子分数)
组成信息
化学式
Tb8TmSc3
Tb
8.00 · 66.7%
Tm
1.00 · 8.3%
Sc
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0815
eV/atom
形成能
0.0801
eV/atom
校正后总能量
-59.5638
eV
原始总能量
-59.5638
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0113
eV
费米能级态密度
19.5201
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_299_spg8

分解产物

Tb5Tm Tb Sc

计算时间

2023-09-12 16:12:24

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: agm005998059).

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 agm005998059
data_agm005998059
_cell_length_a     5.80153
_cell_length_b     9.30071
_cell_length_c     8.99435
_cell_angle_alpha  123.95109
_cell_angle_beta   112.14625
_cell_angle_gamma  88.43236
_cell_volume       362.12723
_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 0.47800 0.86710 0.09306 1.00000
  Tb2 Tb 0.25179 0.84616 0.40663 1.00000
  Tb3 Tb 0.87422 0.61567 0.90204 1.00000
  Tb4 Tb 0.09835 0.13569 0.27527 1.00000
  Tb5 Tb 0.89685 0.86413 0.71870 1.00000
  Tb6 Tb 0.12873 0.37913 0.09077 1.00000
  Tb7 Tb 0.53210 0.12569 0.91863 1.00000
  Tb8 Tb 0.74340 0.15864 0.59221 1.00000
  Tm1 Tm 0.29605 0.60362 0.58831 1.00000
  Sc1 Sc 0.31142 0.38750 0.77730 1.00000
  Sc2 Sc 0.69013 0.38881 0.40830 1.00000
  Sc3 Sc 0.69725 0.59753 0.22535 1.00000
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