导航

HEAS Data Platform · 材料科学计算数据库

Tb3Y3Tm8

Alexandria ALEX

Alex-ID: agm005690683 · 空间群: Immm (#71)

基础信息

化学式
Tb3Y3Tm8
Alex-ID
agm005690683
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
441.48
ų
晶胞参数 a
5.5619
Å
晶胞参数 b
9.5389
Å
晶胞参数 c
9.5389
Å
α 角
101.02
°
β 角
73.05
°
γ 角
73.05
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3Y3Tm8
Tb
3.00 · 21.4%
Y
3.00 · 21.4%
Tm
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1286
eV/atom
形成能
0.1217
eV/atom
校正后总能量
-67.3542
eV
原始总能量
-67.3542
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0472
eV
费米能级态密度
23.5991
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_31_spg71

分解产物

Tb5Y YTm2 TbTm5

计算时间

2023-06-29 11:36:48.886503

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: agm005690683).

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 agm005690683
data_agm005690683
_cell_length_a     5.56187
_cell_length_b     9.53894
_cell_length_c     9.53894
_cell_angle_alpha  101.02170
_cell_angle_beta   73.05040
_cell_angle_gamma  73.05042
_cell_volume       441.47537
_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 0.00000 0.00000 1.00000
  Tb2 Tb 1.00000 0.81688 0.18312 1.00000
  Tb3 Tb 0.00000 0.18312 0.81688 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.79732 0.20267 0.20267 1.00000
  Y3 Y 0.20268 0.79733 0.79733 1.00000
  Tm1 Tm 0.65874 0.11786 0.56466 1.00000
  Tm2 Tm 0.34126 0.88214 0.43534 1.00000
  Tm3 Tm 0.65874 0.56466 0.11786 1.00000
  Tm4 Tm 0.34126 0.43534 0.88214 1.00000
  Tm5 Tm 0.84410 0.75997 0.55185 1.00000
  Tm6 Tm 0.15590 0.24003 0.44815 1.00000
  Tm7 Tm 0.84410 0.55185 0.75997 1.00000
  Tm8 Tm 0.15590 0.44815 0.24003 1.00000
获取直接链接