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PrDy4ErTm2

Alexandria ALEX

Alex-ID: agm004867494 · 空间群: Imma (#74)

基础信息

化学式
PrDy4ErTm2
Alex-ID
agm004867494
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
524.76
ų
晶胞参数 a
9.4633
Å
晶胞参数 b
9.4633
Å
晶胞参数 c
11.7090
Å
α 角
128.22
°
β 角
128.22
°
γ 角
88.78
°

组成

元素组成(原子分数)
组成信息
化学式
PrDy4ErTm2
Pr
2.00 · 12.5%
Dy
8.00 · 50.0%
Er
2.00 · 12.5%
Tm
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.4442
eV/atom
形成能
0.4384
eV/atom
校正后总能量
-66.3953
eV
原始总能量
-66.3953
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
36.3543
总磁矩
4.5356
μB

其他信息

原型 ID

ABC2D4_346_spg74

分解产物

PrDy5 Pr ErTm2

计算时间

2023-01-28 13:07:47.955065

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: agm004867494).

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 agm004867494
data_agm004867494
_cell_length_a     9.46334
_cell_length_b     9.46334
_cell_length_c     11.70899
_cell_angle_alpha  128.21727
_cell_angle_beta   128.21730
_cell_angle_gamma  88.77657
_cell_volume       524.76218
_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
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.99999 0.00000 1.00000 1.00000
  Dy1 Dy 0.25451 0.74593 0.00016 1.00000
  Dy2 Dy 0.75406 0.24549 0.49984 1.00000
  Dy3 Dy 0.24593 0.75450 0.50016 1.00000
  Dy4 Dy 0.74550 0.25407 0.99984 1.00000
  Dy5 Dy 0.75063 0.75198 0.00468 1.00000
  Dy6 Dy 0.74801 0.74937 0.49532 1.00000
  Dy7 Dy 0.25198 0.25063 0.50468 1.00000
  Dy8 Dy 0.24937 0.24802 0.99532 1.00000
  Er1 Er 0.00000 0.50000 0.00001 1.00000
  Er2 Er 1.00000 0.50000 0.49999 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.50000 0.50000 1.00000 1.00000
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