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Pm3(DySc2)2

Alexandria ALEX

Alex-ID: agm005651263 · 空间群: P-1 (#2)

基础信息

化学式
Pm3(DySc2)2
Alex-ID
agm005651263
元素数
3
位点数
18
空间群
P-1 (#2)
晶系
triclinic
体积
527.91
ų
晶胞参数 a
6.5975
Å
晶胞参数 b
10.6959
Å
晶胞参数 c
9.3658
Å
α 角
72.50
°
β 角
60.36
°
γ 角
68.27
°

组成

元素组成(原子分数)
组成信息
化学式
Pm3(DySc2)2
Pm
6.00 · 33.3%
Dy
4.00 · 22.2%
Sc
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0558
eV/atom
形成能
0.0538
eV/atom
校正后总能量
-96.6034
eV
原始总能量
-96.6034
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0094
eV
费米能级态密度
29.9109
总磁矩
0.0001
μB

其他信息

原型 ID

A2B3C4_1196_spg2

分解产物

Pm3Dy5 Pm Sc

计算时间

2023-06-30 23:00:36.986259

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: agm005651263).

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 agm005651263
data_agm005651263
_cell_length_a     6.59755
_cell_length_b     10.69590
_cell_length_c     9.36583
_cell_angle_alpha  72.50181
_cell_angle_beta   60.35534
_cell_angle_gamma  68.27367
_cell_volume       527.91472
_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 0.83359 0.96911 0.81439 1.00000
  Pm2 Pm 0.49283 0.29603 0.82966 1.00000
  Pm3 Pm 0.16641 0.03089 0.18561 1.00000
  Pm4 Pm 0.50717 0.70397 0.17034 1.00000
  Pm5 Pm 0.26458 0.44961 0.52116 1.00000
  Pm6 Pm 0.73542 0.55039 0.47884 1.00000
  Dy1 Dy 0.38013 0.87571 0.83259 1.00000
  Dy2 Dy 0.85218 0.36784 0.16564 1.00000
  Dy3 Dy 0.61987 0.12429 0.16741 1.00000
  Dy4 Dy 0.14782 0.63216 0.83436 1.00000
  Sc1 Sc 0.59639 0.11644 0.52214 1.00000
  Sc2 Sc 0.04465 0.21011 0.83290 1.00000
  Sc3 Sc 0.40361 0.88356 0.47786 1.00000
  Sc4 Sc 0.95535 0.78989 0.16710 1.00000
  Sc5 Sc 0.92724 0.78881 0.52245 1.00000
  Sc6 Sc 0.29141 0.45915 0.16139 1.00000
  Sc7 Sc 0.07276 0.21119 0.47755 1.00000
  Sc8 Sc 0.70859 0.54085 0.83861 1.00000
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