导航

HEAS Data Platform · 材料科学计算数据库

LaTb7Y4

Alexandria ALEX

Alex-ID: agm006054259 · 空间群: P-1 (#2)

基础信息

化学式
LaTb7Y4
Alex-ID
agm006054259
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
390.19
ų
晶胞参数 a
7.2202
Å
晶胞参数 b
6.2484
Å
晶胞参数 c
11.4576
Å
α 角
79.56
°
β 角
50.94
°
γ 角
90.05
°

组成

元素组成(原子分数)
组成信息
化学式
LaTb7Y4
La
1.00 · 8.3%
Tb
7.00 · 58.3%
Y
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0077
eV/atom
形成能
0.0009
eV/atom
校正后总能量
-63.1954
eV
原始总能量
-63.1954
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0223
eV
费米能级态密度
16.6034
总磁矩
0.0005
μB

其他信息

原型 ID

AB4C7_181_spg2

分解产物

Tb2Y7 Tb5Y LaY2

计算时间

2023-08-16 03:36:13.690974

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: agm006054259).

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 agm006054259
data_agm006054259
_cell_length_a     7.22024
_cell_length_b     6.24839
_cell_length_c     11.45764
_cell_angle_alpha  79.55562
_cell_angle_beta   50.93619
_cell_angle_gamma  90.05210
_cell_volume       390.18816
_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 0.00000 0.00000 1.00000
  Tb1 Tb 0.74913 0.49919 0.99920 1.00000
  Tb2 Tb 0.25087 0.50081 0.00080 1.00000
  Tb3 Tb 0.08459 0.27760 0.66471 1.00000
  Tb4 Tb 0.91541 0.72240 0.33529 1.00000
  Tb5 Tb 0.33507 0.77770 0.66487 1.00000
  Tb6 Tb 0.50000 0.00000 0.00000 1.00000
  Tb7 Tb 0.66493 0.22230 0.33513 1.00000
  Y1 Y 0.41329 0.72024 0.33556 1.00000
  Y2 Y 0.58671 0.27976 0.66444 1.00000
  Y3 Y 0.83414 0.77897 0.66578 1.00000
  Y4 Y 0.16586 0.22103 0.33422 1.00000
获取直接链接