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Tb5(Y6Th)2

Alexandria ALEX

Alex-ID: agm005657388 · 空间群: P-1 (#2)

基础信息

化学式
Tb5(Y6Th)2
Alex-ID
agm005657388
元素数
3
位点数
19
空间群
P-1 (#2)
晶系
triclinic
体积
626.10
ų
晶胞参数 a
8.7769
Å
晶胞参数 b
10.0923
Å
晶胞参数 c
11.3425
Å
α 角
132.03
°
β 角
109.66
°
γ 角
95.30
°

组成

元素组成(原子分数)
组成信息
化学式
Tb5(Y6Th)2
Tb
5.00 · 26.3%
Y
12.00 · 63.2%
Th
2.00 · 10.5%

能量与稳定性

凸包上方能量
0.1124
eV/atom
形成能
0.1054
eV/atom
校正后总能量
-113.5600
eV
原始总能量
-113.5600
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
30.3321
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_534_spg1

分解产物

Tb2Y7 Y2Th Tb5Y

计算时间

2023-06-26 16:57:36.793665

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: agm005657388).

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 agm005657388
data_agm005657388
_cell_length_a     8.77688
_cell_length_b     10.09232
_cell_length_c     11.34253
_cell_angle_alpha  132.02843
_cell_angle_beta   109.66432
_cell_angle_gamma  95.30399
_cell_volume       626.10144
_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 0.40571 0.64304 0.64604 1.00000
  Tb2 Tb 0.32267 0.82803 0.42941 1.00000
  Tb3 Tb 1.00000 1.00000 0.50000 1.00000
  Tb4 Tb 0.67733 0.17197 0.57059 1.00000
  Tb5 Tb 0.59429 0.35696 0.35396 1.00000
  Y1 Y 0.81789 0.67856 0.88452 1.00000
  Y2 Y 0.16396 0.55250 0.96423 1.00000
  Y3 Y 0.42749 0.38452 0.76930 1.00000
  Y4 Y 0.99422 0.63817 0.46370 1.00000
  Y5 Y 0.76971 0.91295 0.69121 1.00000
  Y6 Y 0.40891 0.11341 0.86332 1.00000
  Y7 Y 0.59109 0.88659 0.13668 1.00000
  Y8 Y 0.00578 0.36183 0.53630 1.00000
  Y9 Y 0.23029 0.08705 0.30879 1.00000
  Y10 Y 0.83604 0.44750 0.03577 1.00000
  Y11 Y 0.57251 0.61548 0.23070 1.00000
  Y12 Y 0.18211 0.32144 0.11548 1.00000
  Th1 Th 0.80621 0.12072 0.08357 1.00000
  Th2 Th 0.19379 0.87928 0.91643 1.00000
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