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Tb4Pm10Er

Alexandria ALEX

Alex-ID: agm006008680 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式
Tb4Pm10Er
Alex-ID
agm006008680
元素数
3
位点数
15
空间群
I4/m (#87)
晶系
tetragonal
体积
589.76
ų
晶胞参数 a
7.7725
Å
晶胞参数 b
9.5384
Å
晶胞参数 c
9.5384
Å
α 角
80.44
°
β 角
65.96
°
γ 角
65.96
°

组成

元素组成（原子分数）
组成信息
化学式
Tb4Pm10Er
Tb
4.00 · 26.7%
Pm
10.00 · 66.7%
Er
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.7079
eV/atom
形成能
0.7045
eV/atom
校正后总能量
-60.0310
eV
原始总能量
-60.0310
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
19.9091
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C10_7_spg87

分解产物

PmEr2 Tb5Pm3 Pm

计算时间

2023-08-08 11:53:59.847121

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: agm006008680).

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 agm006008680
data_agm006008680
_cell_length_a     7.77253
_cell_length_b     9.53837
_cell_length_c     9.53837
_cell_angle_alpha  80.44448
_cell_angle_beta   65.95620
_cell_angle_gamma  65.95620
_cell_volume       589.76053
_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 0.39957 0.80103 0.39984 1.00000
  Tb2 Tb 0.79940 0.60016 0.80103 1.00000
  Tb3 Tb 0.20060 0.39984 0.19897 1.00000
  Tb4 Tb 0.60043 0.19897 0.60016 1.00000
  Pm1 Pm 0.25000 0.50000 0.50000 1.00000
  Pm2 Pm 0.65105 0.29926 0.89957 1.00000
  Pm3 Pm 0.04969 0.10043 0.29926 1.00000
  Pm4 Pm 0.44938 0.89957 0.70074 1.00000
  Pm5 Pm 0.84988 0.70074 0.10043 1.00000
  Pm6 Pm 0.34895 0.70074 0.10043 1.00000
  Pm7 Pm 0.75000 0.50000 0.50000 1.00000
  Pm8 Pm 0.15012 0.29926 0.89957 1.00000
  Pm9 Pm 0.55062 0.10043 0.29926 1.00000
  Pm10 Pm 0.95031 0.89957 0.70074 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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