导航

HEAS Data Platform · 材料科学计算数据库

Tb(Y2Ho)4

Alexandria ALEX

Alex-ID: agm006059632 · 空间群: R-3m (#166)

基础信息

化学式
Tb(Y2Ho)4
Alex-ID
agm006059632
元素数
3
位点数
13
空间群
R-3m (#166)
晶系
trigonal
体积
419.46
ų
晶胞参数 a
7.2826
Å
晶胞参数 b
7.2826
Å
晶胞参数 c
10.0538
Å
α 角
90.00
°
β 角
111.23
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb(Y2Ho)4
Tb
1.00 · 7.7%
Y
8.00 · 61.5%
Ho
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.2224
eV/atom
形成能
0.2169
eV/atom
校正后总能量
-71.8305
eV
原始总能量
-71.8305
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
16.7529
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_115_spg166

分解产物

Tb5YHo12 Y5Ho TbHo8

计算时间

2023-08-30 23:27:37.635279

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: agm006059632).

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 agm006059632
data_agm006059632
_cell_length_a     7.28260
_cell_length_b     7.28260
_cell_length_c     10.05379
_cell_angle_alpha  90.00000
_cell_angle_beta   111.23418
_cell_angle_gamma  120.00000
_cell_volume       419.45595
_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 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.56829 0.78414 0.35243 1.00000
  Y2 Y 0.43171 0.21586 0.64756 1.00000
  Y3 Y 0.50021 0.25010 0.30110 1.00000
  Y4 Y 0.94901 0.19911 0.69890 1.00000
  Y5 Y 0.49979 0.74990 0.69890 1.00000
  Y6 Y 0.94901 0.74990 0.69890 1.00000
  Y7 Y 0.05099 0.25010 0.30110 1.00000
  Y8 Y 0.05099 0.80089 0.30110 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.00000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Ho4 Ho 0.50000 0.00000 0.00000 1.00000
获取直接链接