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LaTb(YIn)2

Alexandria ALEX

Alex-ID: agm045019559 · 空间群: Pmc2_1 (#26)

Alexandria Database API

基础信息

化学式
LaTb(YIn)2
Alex-ID
agm045019559
元素数
4
位点数
12
空间群
Pmc2_1 (#26)
晶系
orthorhombic
体积
357.87
ų
晶胞参数 a
5.2838
Å
晶胞参数 b
6.7866
Å
晶胞参数 c
9.9798
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
LaTb(YIn)2
La
2.00 · 16.7%
Tb
2.00 · 16.7%
Y
4.00 · 33.3%
In
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0150
eV/atom
形成能
-0.3600
eV/atom
校正后总能量
-60.3700
eV
原始总能量
-60.3700
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0087
eV
费米能级态密度
12.7611
总磁矩
0.0010
μB

其他信息

原型 ID

ABC2D2_30_spg26

分解产物

Tb3In TbY3In2 La4YIn3 Tb

计算时间

2025-01-03 20:22:29

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: agm045019559).

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 agm045019559
data_agm045019559
_cell_length_a     5.28377
_cell_length_b     6.78661
_cell_length_c     9.97982
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       357.86548
_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 0.00000 0.96958 0.53787 1.00000
  La2 La 0.00000 0.46958 0.46213 1.00000
  Tb1 Tb 0.50000 0.19418 0.31339 1.00000
  Tb2 Tb 0.50000 0.69418 0.68661 1.00000
  Y1 Y 0.50000 0.04041 0.95885 1.00000
  Y2 Y 0.00000 0.32218 0.82424 1.00000
  Y3 Y 0.50000 0.54041 0.04115 1.00000
  Y4 Y 0.00000 0.82218 0.17576 1.00000
  In1 In 0.00000 0.29382 0.13903 1.00000
  In2 In 0.50000 0.22565 0.64950 1.00000
  In3 In 0.00000 0.79382 0.86097 1.00000
  In4 In 0.50000 0.72565 0.35050 1.00000
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