Pm2Dy5Er2

Alexandria ALEX

Alex-ID: agm009596325 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Pm2Dy5Er2

Alex-ID

agm009596325

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

286.52

Å³

晶胞参数 a

6.1610

晶胞参数 b

7.9513

晶胞参数 c

6.1631

α 角

82.55

β 角

99.55

γ 角

104.90

组成

元素组成（原子分数）

组成信息

化学式

Pm2Dy5Er2

2.00 · 22.2%

5.00 · 55.6%

2.00 · 22.2%

能量与稳定性

凸包上方能量

0.0266

eV/atom

形成能

0.0211

eV/atom

校正后总能量

-41.4558

原始总能量

-41.4558

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

13.2951

总磁矩

0.0014

μB

其他信息

原型 ID

A2B2C5_495_spg2

分解产物

Pm2Dy5Er2

计算时间

2024-04-23 17:47:39.089164

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: agm009596325).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm009596325
data_agm009596325
_cell_length_a     6.16098
_cell_length_b     7.95131
_cell_length_c     6.16312
_cell_angle_alpha  82.55106
_cell_angle_beta   99.55054
_cell_angle_gamma  104.89782
_cell_volume       286.52434
_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
  Pm1 Pm 0.88815 0.55613 0.22188 1.00000
  Pm2 Pm 0.11185 0.44387 0.77812 1.00000
  Dy1 Dy 0.33348 0.33073 0.33413 1.00000
  Dy2 Dy 0.44422 0.78012 0.11200 1.00000
  Dy3 Dy 0.55578 0.21988 0.88800 1.00000
  Dy4 Dy 0.66652 0.66927 0.66587 1.00000
  Dy5 Dy 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.77753 0.10944 0.44346 1.00000
  Er2 Er 0.22247 0.89056 0.55654 1.00000

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