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Nd3Ga7Ag4

Alexandria ALEX

Alex-ID: agm009690035 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Nd3Ga7Ag4
Alex-ID
agm009690035
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
288.44
ų
晶胞参数 a
8.3938
Å
晶胞参数 b
8.3938
Å
晶胞参数 c
9.9488
Å
α 角
54.96
°
β 角
54.96
°
γ 角
30.81
°

组成

元素组成（原子分数）
组成信息
化学式
Nd3Ga7Ag4
Nd
3.00 · 21.4%
Ga
7.00 · 50.0%
Ag
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0459
eV/atom
形成能
-0.4192
eV/atom
校正后总能量
-52.7956
eV
原始总能量
-52.7956
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0727
eV
费米能级态密度
7.0233
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_18_spg12

分解产物

NdGa3Ag NdGa2 Ag

计算时间

2024-05-11 07:48:49.697551

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: agm009690035).

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 agm009690035
data_agm009690035
_cell_length_a     8.39385
_cell_length_b     8.39385
_cell_length_c     9.94881
_cell_angle_alpha  54.95873
_cell_angle_beta   54.95873
_cell_angle_gamma  30.81346
_cell_volume       288.43690
_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 0.31754 0.31754 0.18258 1.00000
  Nd2 Nd 0.68246 0.68246 0.81742 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.33610 0.33610 0.77658 1.00000
  Ga2 Ga 0.50821 0.50821 0.20956 1.00000
  Ga3 Ga 0.87369 0.87369 0.34272 1.00000
  Ga4 Ga 0.66390 0.66390 0.22342 1.00000
  Ga5 Ga 0.12631 0.12631 0.65728 1.00000
  Ga6 Ga 0.00000 0.00000 0.00000 1.00000
  Ga7 Ga 0.49179 0.49179 0.79044 1.00000
  Ag1 Ag 0.66903 0.66903 0.48168 1.00000
  Ag2 Ag 0.33097 0.33097 0.51832 1.00000
  Ag3 Ag 0.85032 0.85032 0.91398 1.00000
  Ag4 Ag 0.14968 0.14968 0.08602 1.00000
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