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Nd6TmHg5

Alexandria ALEX

Alex-ID: agm006134580 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Nd6TmHg5
Alex-ID
agm006134580
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
345.85
ų
晶胞参数 a
5.3678
Å
晶胞参数 b
7.8561
Å
晶胞参数 c
9.4813
Å
α 角
114.48
°
β 角
106.44
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Nd6TmHg5
Tm
1.00 · 8.3%
Nd
6.00 · 50.0%
Hg
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0546
eV/atom
形成能
-0.3232
eV/atom
校正后总能量
-38.7885
eV
原始总能量
-38.7885
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
15.6738
总磁矩
-0.0128
μB

其他信息

原型 ID

AB5C6_55_spg71

分解产物

Nd2Hg Tm2Hg NdHg

计算时间

2023-09-02 08:19:15.141341

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: agm006134580).

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 agm006134580
data_agm006134580
_cell_length_a     5.36778
_cell_length_b     7.85614
_cell_length_c     9.48128
_cell_angle_alpha  114.47519
_cell_angle_beta   106.44385
_cell_angle_gamma  89.99954
_cell_volume       345.84988
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.82823 0.57328 0.65648 1.00000
  Nd2 Nd 0.82825 0.08320 0.65648 1.00000
  Nd3 Nd 0.49999 0.72902 0.00000 1.00000
  Nd4 Nd 0.50001 0.27098 1.00000 1.00000
  Nd5 Nd 0.17175 0.91680 0.34352 1.00000
  Nd6 Nd 0.17177 0.42672 0.34352 1.00000
  Hg1 Hg 0.64819 0.14819 0.29638 1.00000
  Hg2 Hg 0.33062 0.33062 0.66124 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.66938 0.66938 0.33876 1.00000
  Hg5 Hg 0.35181 0.85181 0.70362 1.00000
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