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Tb8PrNi4

Alexandria ALEX

Alex-ID: agm097478337 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式
Tb8PrNi4
Alex-ID
agm097478337
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
331.79
ų
晶胞参数 a
3.6336
Å
晶胞参数 b
11.1903
Å
晶胞参数 c
10.3738
Å
α 角
51.87
°
β 角
90.01
°
γ 角
90.01
°

组成

元素组成（原子分数）
组成信息
化学式
Tb8PrNi4
Tb
8.00 · 61.5%
Pr
1.00 · 7.7%
Ni
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.0768
eV/atom
形成能
-0.2038
eV/atom
校正后总能量
-67.6276
eV
原始总能量
-67.6276
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
12.7992
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_1312_spg6

分解产物

Tb3Ni Pr TbNi

计算时间

2025-06-17 10:10:21

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: agm097478337).

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 agm097478337
data_agm097478337
_cell_length_a     3.63360
_cell_length_b     11.19031
_cell_length_c     10.37380
_cell_angle_alpha  51.86728
_cell_angle_beta   90.00557
_cell_angle_gamma  90.00774
_cell_volume       331.78847
_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 0.46151 0.16365 0.32352 1.00000
  Tb2 Tb 0.96131 0.50696 0.09365 1.00000
  Tb3 Tb 0.46170 0.47838 0.77216 1.00000
  Tb4 Tb 0.46142 0.30489 0.54873 1.00000
  Tb5 Tb 0.96140 0.81314 0.43696 1.00000
  Tb6 Tb 0.46138 0.68850 0.24443 1.00000
  Tb7 Tb 0.46164 0.09116 0.05980 1.00000
  Tb8 Tb 0.46125 0.82493 0.72102 1.00000
  Pr1 Pr 0.96121 0.97020 0.87985 1.00000
  Ni1 Ni 0.96195 0.27767 0.79524 1.00000
  Ni2 Ni 0.96191 0.28057 0.05375 1.00000
  Ni3 Ni 0.96173 0.52626 0.50502 1.00000
  Ni4 Ni 0.96158 0.07369 0.56588 1.00000
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