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CsNd2IrO8

Alexandria ALEX

Alex-ID: agm004902178 · 空间群: C2/m (#12)

基础信息

化学式
CsNd2IrO8
Alex-ID
agm004902178
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
186.89
ų
晶胞参数 a
4.7872
Å
晶胞参数 b
4.8447
Å
晶胞参数 c
8.1802
Å
α 角
84.87
°
β 角
84.17
°
γ 角
95.61
°

组成

元素组成(原子分数)
组成信息
化学式
CsNd2IrO8
Cs
1.00 · 8.3%
Nd
2.00 · 16.7%
Ir
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1101
eV/atom
形成能
-2.2308
eV/atom
校正后总能量
-85.6978
eV
原始总能量
-80.0795
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0283
eV
费米能级态密度
5.4081
总磁矩
-1.7498
μB

其他信息

原型 ID

ABC2D8_941_spg2

分解产物

Cs(IrO3)2 Cs4Ir2O9 CsO12 NdO2

计算时间

2023-01-09 00:49:50.015886

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: agm004902178).

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 agm004902178
data_agm004902178
_cell_length_a     4.78719
_cell_length_b     4.84473
_cell_length_c     8.18023
_cell_angle_alpha  84.86888
_cell_angle_beta   84.16657
_cell_angle_gamma  95.61254
_cell_volume       186.88541
_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
  Cs1 Cs 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.44232 0.44871 0.78423 1.00000
  Nd2 Nd 0.55768 0.55129 0.21577 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  O1 O 0.09108 0.71954 0.16601 1.00000
  O2 O 0.72500 0.73186 0.93493 1.00000
  O3 O 0.72128 0.08612 0.17248 1.00000
  O4 O 0.90892 0.28046 0.83399 1.00000
  O5 O 0.27500 0.26814 0.06507 1.00000
  O6 O 0.27872 0.91388 0.82752 1.00000
  O7 O 0.38929 0.60037 0.49921 1.00000
  O8 O 0.61071 0.39963 0.50079 1.00000
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