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TbPmDy5Er2

Alexandria ALEX

Alex-ID: agm005167404 · 空间群: Cmc2_1 (#36)

基础信息

化学式
TbPmDy5Er2
Alex-ID
agm005167404
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
583.38
ų
晶胞参数 a
5.5931
Å
晶胞参数 b
10.2922
Å
晶胞参数 c
10.5305
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.77
°

组成

元素组成(原子分数)
组成信息
化学式
TbPmDy5Er2
Tb
2.00 · 11.1%
Pm
2.00 · 11.1%
Dy
10.00 · 55.6%
Er
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1663
eV/atom
形成能
0.1601
eV/atom
校正后总能量
-80.1735
eV
原始总能量
-80.1735
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0153
eV
费米能级态密度
28.8443
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_204_spg36

分解产物

PmDyEr4 Pm3Dy5 TbDy5 Tb2Pm3Dy

计算时间

2023-01-17 21:06:16.559295

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: agm005167404).

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 agm005167404
data_agm005167404
_cell_length_a     5.59308
_cell_length_b     10.29217
_cell_length_c     10.53046
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.76635
_cell_volume       583.37890
_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 0.80026 0.60051 0.51201 1.00000
  Tb2 Tb 0.19974 0.39949 0.01201 1.00000
  Pm1 Pm 0.58451 0.16902 0.95164 1.00000
  Pm2 Pm 0.41549 0.83098 0.45164 1.00000
  Dy1 Dy 0.38896 0.77792 0.02339 1.00000
  Dy2 Dy 0.71880 0.43759 0.81155 1.00000
  Dy3 Dy 0.47837 0.95675 0.73734 1.00000
  Dy4 Dy 0.29876 0.59753 0.70862 1.00000
  Dy5 Dy 0.98232 0.96465 0.52450 1.00000
  Dy6 Dy 0.61104 0.22208 0.52339 1.00000
  Dy7 Dy 0.28120 0.56241 0.31155 1.00000
  Dy8 Dy 0.52163 0.04325 0.23734 1.00000
  Dy9 Dy 0.70124 0.40247 0.20862 1.00000
  Dy10 Dy 0.01768 0.03535 0.02450 1.00000
  Er1 Er 0.88616 0.77232 0.81907 1.00000
  Er2 Er 0.11071 0.22141 0.73583 1.00000
  Er3 Er 0.11384 0.22768 0.31907 1.00000
  Er4 Er 0.88929 0.77859 0.23583 1.00000
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