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Nd4Hg2Ir

Alexandria ALEX

Alex-ID: agm003444359 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
Nd4Hg2Ir
Alex-ID
agm003444359
元素数
3
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
410.35
ų
晶胞参数 a
6.0938
Å
晶胞参数 b
6.7161
Å
晶胞参数 c
10.6891
Å
α 角
90.00
°
β 角
110.28
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Nd4Hg2Ir
Nd
8.00 · 57.1%
Hg
4.00 · 28.6%
Ir
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.1511
eV/atom
形成能
-0.3502
eV/atom
校正后总能量
-62.2477
eV
原始总能量
-62.2477
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
13.1524
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_921_spg11

分解产物

Nd5HgIr2 NdHg

计算时间

2022-02-18 03:59:33.660707

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: agm003444359).

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 agm003444359
data_agm003444359
_cell_length_a     6.09382
_cell_length_b     6.71613
_cell_length_c     10.68914
_cell_angle_alpha  90.00000
_cell_angle_beta   110.28316
_cell_angle_gamma  90.00000
_cell_volume       410.34560
_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
  Nd1 Nd 0.50831 0.51087 0.25122 1.00000
  Nd2 Nd 0.05976 0.75000 0.90485 1.00000
  Nd3 Nd 0.94024 0.25000 0.09515 1.00000
  Nd4 Nd 0.50831 0.98913 0.25122 1.00000
  Nd5 Nd 0.86707 0.25000 0.56900 1.00000
  Nd6 Nd 0.49169 0.01087 0.74878 1.00000
  Nd7 Nd 0.49169 0.48913 0.74878 1.00000
  Nd8 Nd 0.13293 0.75000 0.43100 1.00000
  Hg1 Hg 0.62114 0.75000 0.01179 1.00000
  Hg2 Hg 0.37886 0.25000 0.98821 1.00000
  Hg3 Hg 0.28003 0.25000 0.44189 1.00000
  Hg4 Hg 0.71997 0.75000 0.55811 1.00000
  Ir1 Ir 0.09072 0.75000 0.17316 1.00000
  Ir2 Ir 0.90928 0.25000 0.82684 1.00000
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