导航

HEAS Data Platform · 材料科学计算数据库

Tb8Pm2Hg

Alexandria ALEX

Alex-ID: agm003517536 · 空间群: Immm (#71)

基础信息

化学式
Tb8Pm2Hg
Alex-ID
agm003517536
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
357.18
ų
晶胞参数 a
5.5083
Å
晶胞参数 b
7.5080
Å
晶胞参数 c
9.8102
Å
α 角
112.48
°
β 角
106.30
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb8Pm2Hg
Tb
8.00 · 72.7%
Pm
2.00 · 18.2%
Hg
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.1138
eV/atom
形成能
0.0189
eV/atom
校正后总能量
-46.7124
eV
原始总能量
-46.7124
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0082
eV
费米能级态密度
18.2156
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_310_spg12

分解产物

Tb5Pm3 Tb2Hg Tb

计算时间

2022-03-17 05:05:14.041720

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: agm003517536).

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 agm003517536
data_agm003517536
_cell_length_a     5.50832
_cell_length_b     7.50804
_cell_length_c     9.81024
_cell_angle_alpha  112.47693
_cell_angle_beta   106.30457
_cell_angle_gamma  90.00000
_cell_volume       357.17559
_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 0.36577 0.60093 0.73155 1.00000
  Tb2 Tb 0.63441 0.86992 0.26881 1.00000
  Tb3 Tb 0.81687 0.81669 0.63375 1.00000
  Tb4 Tb 0.99989 0.25357 0.99978 1.00000
  Tb5 Tb 0.18313 0.18331 0.36625 1.00000
  Tb6 Tb 0.36559 0.13008 0.73119 1.00000
  Tb7 Tb 0.63423 0.39907 0.26845 1.00000
  Tb8 Tb 0.00011 0.74643 0.00022 1.00000
  Pm1 Pm 0.80793 0.30795 0.61585 1.00000
  Pm2 Pm 0.19207 0.69205 0.38415 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
获取直接链接