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LaTbY3

Alexandria ALEX

Alex-ID: agm003705286 · 空间群: P2/m (#10)

基础信息

化学式
LaTbY3
Alex-ID
agm003705286
元素数
3
位点数
10
空间群
P2/m (#10)
晶系
monoclinic
体积
332.12
ų
晶胞参数 a
3.5424
Å
晶胞参数 b
9.6399
Å
晶胞参数 c
12.3753
Å
α 角
108.33
°
β 角
106.61
°
γ 角
111.61
°

组成

元素组成(原子分数)
组成信息
化学式
LaTbY3
La
2.00 · 20.0%
Tb
2.00 · 20.0%
Y
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0682
eV/atom
形成能
0.0581
eV/atom
校正后总能量
-57.3172
eV
原始总能量
-57.3172
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
17.1165
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_5781_spg10

分解产物

Tb2Y7 Tb5Y LaY2

计算时间

2022-04-18 04:05:57.047431

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: agm003705286).

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 agm003705286
data_agm003705286
_cell_length_a     3.54244
_cell_length_b     9.63991
_cell_length_c     12.37532
_cell_angle_alpha  108.33010
_cell_angle_beta   106.60720
_cell_angle_gamma  111.60658
_cell_volume       332.11720
_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
  La1 La 0.17927 0.53315 0.64672 1.00000
  La2 La 0.82073 0.46685 0.35328 1.00000
  Tb1 Tb 0.00054 0.24666 0.75235 1.00000
  Tb2 Tb 0.99946 0.75334 0.24765 1.00000
  Y1 Y 0.08188 0.14380 0.43832 1.00000
  Y2 Y 0.87397 0.32854 0.04470 1.00000
  Y3 Y 0.20637 0.05469 0.15157 1.00000
  Y4 Y 0.91812 0.85620 0.56168 1.00000
  Y5 Y 0.79363 0.94531 0.84843 1.00000
  Y6 Y 0.12603 0.67146 0.95530 1.00000
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