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Ca(Pr2Ir)2

Alexandria ALEX

Alex-ID: agm003459798 · 空间群: Cc (#9)

基础信息

化学式
Ca(Pr2Ir)2
Alex-ID
agm003459798
元素数
3
位点数
14
空间群
Cc (#9)
晶系
monoclinic
体积
470.39
ų
晶胞参数 a
7.7501
Å
晶胞参数 b
7.7513
Å
晶胞参数 c
9.8958
Å
α 角
123.03
°
β 角
108.65
°
γ 角
84.06
°

组成

元素组成(原子分数)
组成信息
化学式
Ca(Pr2Ir)2
Ca
2.00 · 14.3%
Pr
8.00 · 57.1%
Ir
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.1724
eV/atom
形成能
-0.2905
eV/atom
校正后总能量
-81.7869
eV
原始总能量
-81.7869
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0401
eV
费米能级态密度
13.7144
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_1044_spg9

分解产物

Pr7Ir3 Ca5Ir Pr5Ir3

计算时间

2022-02-16 07:02:48.050305

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: agm003459798).

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 agm003459798
data_agm003459798
_cell_length_a     7.75011
_cell_length_b     7.75135
_cell_length_c     9.89581
_cell_angle_alpha  123.02509
_cell_angle_beta   108.64635
_cell_angle_gamma  84.05609
_cell_volume       470.39367
_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
  Ca1 Ca 0.11475 0.59141 0.48364 1.00000
  Ca2 Ca 0.14228 0.11912 0.98351 1.00000
  Pr1 Pr 0.84845 0.10856 0.21865 1.00000
  Pr2 Pr 0.36308 0.63171 0.22605 1.00000
  Pr3 Pr 0.84434 0.61241 0.72560 1.00000
  Pr4 Pr 0.82406 0.00727 0.58201 1.00000
  Pr5 Pr 0.46888 0.24556 0.38527 1.00000
  Pr6 Pr 0.35907 0.12128 0.71840 1.00000
  Pr7 Pr 0.38960 0.66744 0.88614 1.00000
  Pr8 Pr 0.82456 0.50722 0.08148 1.00000
  Ir1 Ir 0.61708 0.35682 0.72998 1.00000
  Ir2 Ir 0.62399 0.86250 0.23038 1.00000
  Ir3 Ir 0.72412 0.51804 0.37416 1.00000
  Ir4 Ir 0.10572 0.40068 0.87472 1.00000
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