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Nd2Ir

Alexandria ALEX

Alex-ID: agm002294635 · 空间群: I4/mcm (#140)

基础信息

化学式
Nd2Ir
Alex-ID
agm002294635
元素数
2
位点数
6
空间群
I4/mcm (#140)
晶系
tetragonal
体积
162.34
ų
晶胞参数 a
5.9658
Å
晶胞参数 b
5.9658
Å
晶胞参数 c
5.9557
Å
α 角
106.93
°
β 角
106.93
°
γ 角
114.59
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2Ir
Ir
2.00 · 33.3%
Nd
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.0871
eV/atom
形成能
-0.4800
eV/atom
校正后总能量
-39.6913
eV
原始总能量
-39.6913
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
10.1735
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_36_spg12

分解产物

Nd7Ir3 Nd5Ir3

计算时间

2018-09-11 21:11:14

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: agm002294635).

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 agm002294635
data_agm002294635
_cell_length_a     5.96577
_cell_length_b     5.96577
_cell_length_c     5.95565
_cell_angle_alpha  106.93410
_cell_angle_beta   106.93411
_cell_angle_gamma  114.58781
_cell_volume       162.34175
_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
  Ir1 Ir 0.75034 0.74966 1.00000 1.00000
  Ir2 Ir 0.24965 0.25035 0.00000 1.00000
  Nd1 Nd 0.81627 0.31627 0.13335 1.00000
  Nd2 Nd 0.18373 0.68373 0.86665 1.00000
  Nd3 Nd 0.68314 0.81686 0.50000 1.00000
  Nd4 Nd 0.31685 0.18315 0.50000 1.00000
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