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Nd5InHg3

Alexandria ALEX

Alex-ID: agm003568066 · 空间群: P6_3/mcm (#193)

Alexandria Database API

基础信息

化学式
Nd5InHg3
Alex-ID
agm003568066
元素数
3
位点数
18
空间群
P6_3/mcm (#193)
晶系
hexagonal
体积
529.19
ų
晶胞参数 a
6.8031
Å
晶胞参数 b
9.4784
Å
晶胞参数 c
9.4768
Å
α 角
120.01
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Nd5InHg3
Nd
10.00 · 55.6%
In
2.00 · 11.1%
Hg
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0466
eV/atom
形成能
-0.3589
eV/atom
校正后总能量
-61.8884
eV
原始总能量
-61.8884
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
17.7365
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_128_spg193

分解产物

Nd2In NdHg

计算时间

2022-03-24 22:39:54.437299

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: agm003568066).

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 agm003568066
data_agm003568066
_cell_length_a     6.80310
_cell_length_b     9.47842
_cell_length_c     9.47684
_cell_angle_alpha  120.00551
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       529.19164
_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 0.00000 0.66657 0.33314 1.00000
  Nd2 Nd 0.50000 0.33343 0.66686 1.00000
  Nd3 Nd 0.00000 0.33343 0.66686 1.00000
  Nd4 Nd 0.50000 0.66657 0.33314 1.00000
  Nd5 Nd 0.75000 0.70419 0.70411 1.00000
  Nd6 Nd 0.75000 0.00009 0.29589 1.00000
  Nd7 Nd 0.75000 0.29572 1.00000 1.00000
  Nd8 Nd 0.25000 0.29581 0.29589 1.00000
  Nd9 Nd 0.25000 0.99991 0.70411 1.00000
  Nd10 Nd 0.25000 0.70428 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.75000 0.36823 0.36830 1.00000
  Hg2 Hg 0.75000 0.99993 0.63170 1.00000
  Hg3 Hg 0.75000 0.63175 0.00000 1.00000
  Hg4 Hg 0.25000 0.63177 0.63170 1.00000
  Hg5 Hg 0.25000 0.00007 0.36830 1.00000
  Hg6 Hg 0.25000 0.36825 1.00000 1.00000
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