导航

HEAS Data Platform · 材料科学计算数据库

LaTb3Y2

Alexandria ALEX

Alex-ID: agm003407828 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
LaTb3Y2
Alex-ID
agm003407828
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
397.65
ų
晶胞参数 a
6.6354
Å
晶胞参数 b
7.7415
Å
晶胞参数 c
7.7415
Å
α 角
89.63
°
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
LaTb3Y2
La
2.00 · 16.7%
Tb
6.00 · 50.0%
Y
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2194
eV/atom
形成能
0.2114
eV/atom
校正后总能量
-60.9648
eV
原始总能量
-60.9648
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0062
eV
费米能级态密度
16.4051
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C3_1040_spg12

分解产物

La3Tb5 Tb5Y LaY2

计算时间

2022-02-15 05:56:35.946959

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: agm003407828).

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 agm003407828
data_agm003407828
_cell_length_a     6.63539
_cell_length_b     7.74147
_cell_length_c     7.74147
_cell_angle_alpha  89.63186
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       397.65249
_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 0.75000 0.89296 0.89296 1.00000
  La2 La 0.25000 0.10704 0.10704 1.00000
  Tb1 Tb 0.25000 0.40731 0.40731 1.00000
  Tb2 Tb 0.75000 0.59269 0.59269 1.00000
  Tb3 Tb 0.50000 0.25227 0.74773 1.00000
  Tb4 Tb 0.00000 0.25227 0.74773 1.00000
  Tb5 Tb 0.50000 0.74773 0.25227 1.00000
  Tb6 Tb 0.00000 0.74773 0.25227 1.00000
  Y1 Y 0.75000 0.41036 0.09396 1.00000
  Y2 Y 0.25000 0.58964 0.90604 1.00000
  Y3 Y 0.25000 0.90604 0.58964 1.00000
  Y4 Y 0.75000 0.09396 0.41036 1.00000
获取直接链接