导航

HEAS Data Platform · 材料科学计算数据库

CaPr2NdAg4

Alexandria ALEX

Alex-ID: agm031069235 · 空间群: P4/mmm (#123)

基础信息

化学式
CaPr2NdAg4
Alex-ID
agm031069235
元素数
4
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
211.74
ų
晶胞参数 a
5.3132
Å
晶胞参数 b
5.3132
Å
晶胞参数 c
7.5003
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
CaPr2NdAg4
Ca
1.00 · 12.5%
Pr
2.00 · 25.0%
Nd
1.00 · 12.5%
Ag
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0070
eV/atom
形成能
-0.2712
eV/atom
校正后总能量
-29.9168
eV
原始总能量
-29.9168
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.6399
总磁矩
0.0012
μB

其他信息

原型 ID

ABC2D4_467_spg10

分解产物

PrNd2Ag3 PrAg CaPrAg2

计算时间

2024-11-05 09:02:44.108980

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: agm031069235).

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 agm031069235
data_agm031069235
_cell_length_a     5.31323
_cell_length_b     5.31323
_cell_length_c     7.50031
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.73677
_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
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.50000 0.25319 1.00000
  Ag2 Ag 0.00000 0.50000 0.74681 1.00000
  Ag3 Ag 0.50000 0.00000 0.25319 1.00000
  Ag4 Ag 0.50000 0.00000 0.74681 1.00000
获取直接链接