导航

HEAS Data Platform · 材料科学计算数据库

TbY5Ag12

Alexandria ALEX

Alex-ID: agm064094050 · 空间群: Cmmm (#65)

基础信息

化学式
TbY5Ag12
Alex-ID
agm064094050
元素数
3
位点数
18
空间群
Cmmm (#65)
晶系
orthorhombic
体积
392.53
ų
晶胞参数 a
9.2228
Å
晶胞参数 b
9.2228
Å
晶胞参数 c
5.3070
Å
α 角
90.00
°
β 角
90.00
°
γ 角
119.59
°

组成

元素组成(原子分数)
组成信息
化学式
TbY5Ag12
Tb
1.00 · 5.6%
Y
5.00 · 27.8%
Ag
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0010
eV/atom
形成能
-0.3176
eV/atom
校正后总能量
-76.8802
eV
原始总能量
-76.8802
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0318
eV
费米能级态密度
6.3969
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C12_43_spg12

分解产物

TbY3Ag8 YAg2

计算时间

2025-02-06 19:20:34

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: agm064094050).

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 agm064094050
data_agm064094050
_cell_length_a     9.22278
_cell_length_b     9.22278
_cell_length_c     5.30699
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.59282
_cell_volume       392.52730
_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 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.66683 0.33317 0.50000 1.00000
  Y3 Y 0.33317 0.66683 0.50000 1.00000
  Y4 Y 0.16671 0.83329 0.00000 1.00000
  Y5 Y 0.83329 0.16671 0.00000 1.00000
  Ag1 Ag 0.32999 0.32999 0.50000 1.00000
  Ag2 Ag 0.67001 0.67001 0.50000 1.00000
  Ag3 Ag 0.17019 0.17019 0.00000 1.00000
  Ag4 Ag 0.82981 0.82981 0.00000 1.00000
  Ag5 Ag 0.83686 0.50352 0.00000 1.00000
  Ag6 Ag 0.49648 0.16314 0.00000 1.00000
  Ag7 Ag 0.50352 0.83686 0.00000 1.00000
  Ag8 Ag 0.16314 0.49648 0.00000 1.00000
  Ag9 Ag 0.00380 0.33685 0.50000 1.00000
  Ag10 Ag 0.33685 0.00380 0.50000 1.00000
  Ag11 Ag 0.66315 0.99620 0.50000 1.00000
  Ag12 Ag 0.99620 0.66315 0.50000 1.00000
获取直接链接