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Nd5TmMg5

Alexandria ALEX

Alex-ID: agm003674097 · 空间群: Immm (#71)

基础信息

化学式
Nd5TmMg5
Alex-ID
agm003674097
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
338.13
ų
晶胞参数 a
5.8916
Å
晶胞参数 b
9.5810
Å
晶胞参数 c
6.7767
Å
α 角
110.63
°
β 角
90.00
°
γ 角
107.91
°

组成

元素组成(原子分数)
组成信息
化学式
Nd5TmMg5
Nd
5.00 · 45.5%
Tm
1.00 · 9.1%
Mg
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.2357
eV/atom
形成能
0.1397
eV/atom
校正后总能量
-34.7692
eV
原始总能量
-34.7692
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0143
eV
费米能级态密度
13.3126
总磁矩
0.0006
μB

其他信息

原型 ID

AB5C5_33_spg71

分解产物

Tm NdMg

计算时间

2022-04-09 14:54:07.261923

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: agm003674097).

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 agm003674097
data_agm003674097
_cell_length_a     5.89155
_cell_length_b     9.58096
_cell_length_c     6.77672
_cell_angle_alpha  110.62860
_cell_angle_beta   90.00000
_cell_angle_gamma  107.90631
_cell_volume       338.12741
_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 0.68504 0.37009 0.18587 1.00000
  Nd2 Nd 0.63326 0.26652 0.63447 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.36674 0.73348 0.36553 1.00000
  Nd5 Nd 0.31496 0.62991 0.81413 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.83318 0.66635 0.06463 1.00000
  Mg2 Mg 0.83349 0.66698 0.60134 1.00000
  Mg3 Mg 0.50000 0.00000 0.00000 1.00000
  Mg4 Mg 0.16651 0.33302 0.39866 1.00000
  Mg5 Mg 0.16682 0.33365 0.93537 1.00000
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