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AcPm5Pr2Er

Alexandria ALEX

Alex-ID: agm005166751 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
AcPm5Pr2Er
Alex-ID
agm005166751
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
646.13
ų
晶胞参数 a
8.9949
Å
晶胞参数 b
8.9949
Å
晶胞参数 c
10.2093
Å
α 角
116.14
°
β 角
116.14
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
AcPm5Pr2Er
Ac
2.00 · 11.1%
Pm
10.00 · 55.6%
Pr
4.00 · 22.2%
Er
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.2813
eV/atom
形成能
0.2560
eV/atom
校正后总能量
-79.3764
eV
原始总能量
-79.3764
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
22.3870
总磁矩
0.0035
μB

其他信息

原型 ID

ABC2D5_205_spg140

分解产物

Pm2Pr PmEr2 Ac12Pm5Pr Pm

计算时间

2023-01-17 22:11:58.784031

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: agm005166751).

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 agm005166751
data_agm005166751
_cell_length_a     8.99489
_cell_length_b     8.99489
_cell_length_c     10.20929
_cell_angle_alpha  116.13735
_cell_angle_beta   116.13735
_cell_angle_gamma  90.00000
_cell_volume       646.12875
_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
  Ac1 Ac 0.25000 0.25000 0.50000 1.00000
  Ac2 Ac 0.75000 0.75000 0.50000 1.00000
  Pm1 Pm 0.92863 0.42863 0.26955 1.00000
  Pm2 Pm 0.65907 0.15907 0.73045 1.00000
  Pm3 Pm 0.07137 0.57137 0.73045 1.00000
  Pm4 Pm 0.15907 0.07137 0.73045 1.00000
  Pm5 Pm 0.57137 0.65907 0.73045 1.00000
  Pm6 Pm 0.84093 0.92863 0.26955 1.00000
  Pm7 Pm 0.42863 0.34093 0.26955 1.00000
  Pm8 Pm 0.34093 0.84093 0.26955 1.00000
  Pm9 Pm 0.50000 0.50000 0.00000 1.00000
  Pm10 Pm 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.11776 0.38224 0.00000 1.00000
  Pr2 Pr 0.61776 0.11776 1.00000 1.00000
  Pr3 Pr 0.38224 0.88224 0.00000 1.00000
  Pr4 Pr 0.88224 0.61776 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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