导航

HEAS Data Platform · 材料科学计算数据库

NdZrAl5Si2

Alexandria ALEX

Alex-ID: agm061362749 · 空间群: P4/mmm (#123)

基础信息

化学式
NdZrAl5Si2
Alex-ID
agm061362749
元素数
4
位点数
9
空间群
P4/mmm (#123)
晶系
tetragonal
体积
163.76
ų
晶胞参数 a
4.1283
Å
晶胞参数 b
4.1283
Å
晶胞参数 c
9.6090
Å
α 角
90.00
°
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
NdZrAl5Si2
Nd
1.00 · 11.1%
Zr
1.00 · 11.1%
Al
5.00 · 55.6%
Si
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0354
eV/atom
形成能
-0.4040
eV/atom
校正后总能量
-46.5305
eV
原始总能量
-46.5305
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0093
eV
费米能级态密度
4.2607
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_209_spg123

分解产物

ZrAl3 NdAlSi ZrSi2 Al

计算时间

2024-10-16 02:52:05.764334

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: agm061362749).

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 agm061362749
data_agm061362749
_cell_length_a     4.12826
_cell_length_b     4.12826
_cell_length_c     9.60905
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       163.76244
_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 0.00000 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.00000 0.50000 0.28584 1.00000
  Al2 Al 0.50000 0.00000 0.28584 1.00000
  Al3 Al 0.00000 0.50000 0.71416 1.00000
  Al4 Al 0.50000 0.00000 0.71416 1.00000
  Al5 Al 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.50000 0.50000 0.12327 1.00000
  Si2 Si 0.50000 0.50000 0.87673 1.00000
获取直接链接