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Tb3(Y4Er)2

Alexandria ALEX

Alex-ID: agm005605041 · 空间群: Cmmm (#65)

基础信息

化学式
Tb3(Y4Er)2
Alex-ID
agm005605041
元素数
3
位点数
13
空间群
Cmmm (#65)
晶系
orthorhombic
体积
434.57
ų
晶胞参数 a
5.6484
Å
晶胞参数 b
7.6473
Å
晶胞参数 c
10.7638
Å
α 角
110.82
°
β 角
90.01
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3(Y4Er)2
Tb
3.00 · 23.1%
Y
8.00 · 61.5%
Er
2.00 · 15.4%

能量与稳定性

凸包上方能量
0.2475
eV/atom
形成能
0.2416
eV/atom
校正后总能量
-71.5863
eV
原始总能量
-71.5863
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
23.5718
总磁矩
0.0001
μB

其他信息

原型 ID

A2B3C8_150_spg65

分解产物

Tb3(YEr2)2 Tb5Y Y5Er

计算时间

2023-06-18 19:15:20.606623

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: agm005605041).

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 agm005605041
data_agm005605041
_cell_length_a     5.64844
_cell_length_b     7.64730
_cell_length_c     10.76384
_cell_angle_alpha  110.82480
_cell_angle_beta   90.00593
_cell_angle_gamma  90.00000
_cell_volume       434.57290
_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 0.50000 0.00000 0.00000 1.00000
  Tb2 Tb 1.00000 0.28538 0.00001 1.00000
  Tb3 Tb 0.00000 0.71462 0.99999 1.00000
  Y1 Y 0.99975 0.32918 0.65845 1.00000
  Y2 Y 0.00025 0.67082 0.34155 1.00000
  Y3 Y 0.99989 0.86615 0.73222 1.00000
  Y4 Y 0.00011 0.13385 0.26778 1.00000
  Y5 Y 0.50020 0.81921 0.21625 1.00000
  Y6 Y 0.50020 0.39700 0.21619 1.00000
  Y7 Y 0.49980 0.60300 0.78381 1.00000
  Y8 Y 0.49980 0.18079 0.78375 1.00000
  Er1 Er 0.50017 0.75856 0.51709 1.00000
  Er2 Er 0.49983 0.24144 0.48291 1.00000
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