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Tb2Pm2Sm2Er

Alexandria ALEX

Alex-ID: agm004554677 · 空间群: R-3m (#166)

基础信息

化学式
Tb2Pm2Sm2Er
Alex-ID
agm004554677
元素数
4
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
232.62
ų
晶胞参数 a
5.7135
Å
晶胞参数 b
5.7135
Å
晶胞参数 c
8.8651
Å
α 角
71.20
°
β 角
71.20
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2Pm2Sm2Er
Tb
2.00 · 28.6%
Pm
2.00 · 28.6%
Sm
2.00 · 28.6%
Er
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.1443
eV/atom
形成能
0.1385
eV/atom
校正后总能量
-31.8060
eV
原始总能量
-31.8060
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
17.0212
总磁矩
0.0014
μB

其他信息

原型 ID

AB2C2D2_16_spg166

分解产物

PmSm2 Pm2SmEr6 Tb4Pm3Sm Sm

计算时间

2022-06-23 00:05:29.622681

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: agm004554677).

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 agm004554677
data_agm004554677
_cell_length_a     5.71347
_cell_length_b     5.71347
_cell_length_c     8.86506
_cell_angle_alpha  71.20116
_cell_angle_beta   71.20116
_cell_angle_gamma  60.00000
_cell_volume       232.62179
_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 0.57128 0.57128 0.28616 1.00000
  Tb2 Tb 0.42872 0.42872 0.71384 1.00000
  Pm1 Pm 0.13971 0.13971 0.58086 1.00000
  Pm2 Pm 0.86029 0.86029 0.41914 1.00000
  Sm1 Sm 0.71370 0.71370 0.85889 1.00000
  Sm2 Sm 0.28630 0.28630 0.14111 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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