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Tb5YEr2Th

Alexandria ALEX

Alex-ID: agm005154490 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式
Tb5YEr2Th
Alex-ID
agm005154490
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
594.45
ų
晶胞参数 a
5.7040
Å
晶胞参数 b
11.1168
Å
晶胞参数 c
9.6993
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.87
°

组成

元素组成（原子分数）
组成信息
化学式
Tb5YEr2Th
Tb
10.00 · 55.6%
Y
2.00 · 11.1%
Er
4.00 · 22.2%
Th
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1695
eV/atom
形成能
0.1609
eV/atom
校正后总能量
-89.4498
eV
原始总能量
-89.4498
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
23.8482
总磁矩
-0.0145
μB

其他信息

原型 ID

ABC2D5_252_spg36

分解产物

Tb5Y Er2Th

计算时间

2023-01-19 23:02:42.350605

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: agm005154490).

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 agm005154490
data_agm005154490
_cell_length_a     5.70404
_cell_length_b     11.11678
_cell_length_c     9.69930
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.86551
_cell_volume       594.45333
_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 0.39901 0.79802 0.04210 1.00000
  Tb2 Tb 0.72739 0.45478 0.82138 1.00000
  Tb3 Tb 0.46820 0.93640 0.74286 1.00000
  Tb4 Tb 0.30377 0.60754 0.71716 1.00000
  Tb5 Tb 0.98537 0.97074 0.51761 1.00000
  Tb6 Tb 0.60099 0.20198 0.54210 1.00000
  Tb7 Tb 0.27261 0.54522 0.32138 1.00000
  Tb8 Tb 0.53180 0.06360 0.24286 1.00000
  Tb9 Tb 0.69623 0.39246 0.21716 1.00000
  Tb10 Tb 0.01463 0.02926 0.01761 1.00000
  Y1 Y 0.81065 0.62129 0.51719 1.00000
  Y2 Y 0.18935 0.37871 0.01719 1.00000
  Er1 Er 0.88369 0.76738 0.83150 1.00000
  Er2 Er 0.12817 0.25634 0.71184 1.00000
  Er3 Er 0.11631 0.23262 0.33150 1.00000
  Er4 Er 0.87183 0.74366 0.21184 1.00000
  Th1 Th 0.59434 0.18867 0.92234 1.00000
  Th2 Th 0.40566 0.81133 0.42234 1.00000
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