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Ca3Mg2Ir3

Alexandria ALEX

Alex-ID: agm009290709 · 空间群: Cmcm (#63)

基础信息

化学式
Ca3Mg2Ir3
Alex-ID
agm009290709
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
350.88
ų
晶胞参数 a
6.1391
Å
晶胞参数 b
6.1391
Å
晶胞参数 c
14.1848
Å
α 角
90.00
°
β 角
90.00
°
γ 角
138.98
°

组成

元素组成(原子分数)
组成信息
化学式
Ca3Mg2Ir3
Ca
6.00 · 37.5%
Mg
4.00 · 25.0%
Ir
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.1069
eV/atom
形成能
-0.2923
eV/atom
校正后总能量
-76.2340
eV
原始总能量
-76.2340
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.3163
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_10_spg63

分解产物

Ca3Ir CaMg2Ir CaIr2

计算时间

2024-03-17 08:35:19.030772

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: agm009290709).

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 agm009290709
data_agm009290709
_cell_length_a     6.13914
_cell_length_b     6.13914
_cell_length_c     14.18481
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.97929
_cell_volume       350.88326
_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 0.06649 0.93351 0.88234 1.00000
  Ca2 Ca 0.93351 0.06649 0.38234 1.00000
  Ca3 Ca 0.06649 0.93351 0.61766 1.00000
  Ca4 Ca 0.93351 0.06649 0.11766 1.00000
  Ca5 Ca 0.34265 0.65735 0.75000 1.00000
  Ca6 Ca 0.65735 0.34265 0.25000 1.00000
  Mg1 Mg 0.22728 0.77272 0.42039 1.00000
  Mg2 Mg 0.77272 0.22728 0.92039 1.00000
  Mg3 Mg 0.22728 0.77272 0.07961 1.00000
  Mg4 Mg 0.77272 0.22728 0.57961 1.00000
  Ir1 Ir 0.40501 0.59499 0.95628 1.00000
  Ir2 Ir 0.59499 0.40501 0.45628 1.00000
  Ir3 Ir 0.40501 0.59499 0.54372 1.00000
  Ir4 Ir 0.59499 0.40501 0.04372 1.00000
  Ir5 Ir 0.65651 0.34349 0.75000 1.00000
  Ir6 Ir 0.34349 0.65651 0.25000 1.00000
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