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TbPm2Dy5Er

Alexandria ALEX

Alex-ID: agm005167407 · 空间群: I4/mcm (#140)

基础信息

化学式
TbPm2Dy5Er
Alex-ID
agm005167407
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
581.50
ų
晶胞参数 a
8.6123
Å
晶胞参数 b
8.6123
Å
晶胞参数 c
9.9272
Å
α 角
115.71
°
β 角
115.71
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TbPm2Dy5Er
Tb
2.00 · 11.1%
Pm
4.00 · 22.2%
Dy
10.00 · 55.6%
Er
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.2857
eV/atom
形成能
0.2790
eV/atom
校正后总能量
-78.4086
eV
原始总能量
-78.4086
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
23.8556
总磁矩
-0.0053
μB

其他信息

原型 ID

ABC2D5_205_spg140

分解产物

PmDyEr4 Pm3Dy5 TbDy5 Tb2Pm3Dy

计算时间

2023-01-17 19:05:58.364444

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: agm005167407).

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 agm005167407
data_agm005167407
_cell_length_a     8.61230
_cell_length_b     8.61230
_cell_length_c     9.92723
_cell_angle_alpha  115.70714
_cell_angle_beta   115.70714
_cell_angle_gamma  90.00000
_cell_volume       581.49859
_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 0.25000 0.25000 0.50000 1.00000
  Tb2 Tb 0.75000 0.75000 0.50000 1.00000
  Pm1 Pm 0.11764 0.38236 0.00000 1.00000
  Pm2 Pm 0.61764 0.11764 1.00000 1.00000
  Pm3 Pm 0.38236 0.88236 0.00000 1.00000
  Pm4 Pm 0.88236 0.61764 0.00000 1.00000
  Dy1 Dy 0.92781 0.42781 0.27968 1.00000
  Dy2 Dy 0.64813 0.14813 0.72032 1.00000
  Dy3 Dy 0.07219 0.57219 0.72032 1.00000
  Dy4 Dy 0.14813 0.07219 0.72032 1.00000
  Dy5 Dy 0.57219 0.64813 0.72032 1.00000
  Dy6 Dy 0.85187 0.92781 0.27968 1.00000
  Dy7 Dy 0.42781 0.35187 0.27968 1.00000
  Dy8 Dy 0.35187 0.85187 0.27968 1.00000
  Dy9 Dy 0.50000 0.50000 0.00000 1.00000
  Dy10 Dy 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.25000 0.75000 0.50000 1.00000
  Er2 Er 0.75000 0.25000 0.50000 1.00000
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