导航

HEAS Data Platform · 材料科学计算数据库

Nd4Ga7Ag5

Alexandria ALEX

Alex-ID: agm008569739 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式
Nd4Ga7Ag5
Alex-ID
agm008569739
元素数
3
位点数
16
空间群
Pm (#6)
晶系
monoclinic
体积
334.28
ų
晶胞参数 a
4.4847
Å
晶胞参数 b
7.1705
Å
晶胞参数 c
10.3953
Å
α 角
89.57
°
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
Nd4Ga7Ag5
Nd
4.00 · 25.0%
Ga
7.00 · 43.8%
Ag
5.00 · 31.3%

能量与稳定性

凸包上方能量
0.0057
eV/atom
形成能
-0.4811
eV/atom
校正后总能量
-62.2481
eV
原始总能量
-62.2481
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0549
eV
费米能级态密度
7.2457
总磁矩
0.0000
μB

其他信息

原型 ID

A4B5C7_5_spg6

分解产物

Nd14Ag51 NdGa2 Ag

计算时间

2024-04-21 21:38:45.201808

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: agm008569739).

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 agm008569739
data_agm008569739
_cell_length_a     4.48469
_cell_length_b     7.17046
_cell_length_c     10.39534
_cell_angle_alpha  89.57368
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       334.27705
_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 0.50000 0.79002 0.16981 1.00000
  Nd2 Nd 0.50000 0.28386 0.32957 1.00000
  Nd3 Nd 0.00000 0.20863 0.83110 1.00000
  Nd4 Nd 0.00000 0.71452 0.67035 1.00000
  Ga1 Ga 0.50000 0.91462 0.84821 1.00000
  Ga2 Ga 0.50000 0.41918 0.65104 1.00000
  Ga3 Ga 0.00000 0.08577 0.15155 1.00000
  Ga4 Ga 0.00000 0.58188 0.34742 1.00000
  Ga5 Ga 0.50000 0.20261 0.03545 1.00000
  Ga6 Ga 0.00000 0.29847 0.53616 1.00000
  Ga7 Ga 0.00000 0.79505 0.96444 1.00000
  Ag1 Ag 0.50000 0.53609 0.90356 1.00000
  Ag2 Ag 0.50000 0.04407 0.60060 1.00000
  Ag3 Ag 0.00000 0.46187 0.09688 1.00000
  Ag4 Ag 0.00000 0.96260 0.40335 1.00000
  Ag5 Ag 0.50000 0.70076 0.46052 1.00000
获取直接链接