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CeNdPd6

Alexandria ALEX

Alex-ID: agm068885366 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
CeNdPd6
Alex-ID
agm068885366
元素数
3
位点数
32
空间群
Cmmm (#65)
晶系
orthorhombic
体积
581.78
ų
晶胞参数 a
7.2286
Å
晶胞参数 b
7.2286
Å
晶胞参数 c
11.8138
Å
α 角
90.00
°
β 角
90.00
°
γ 角
109.53
°

组成

元素组成（原子分数）
组成信息
化学式
CeNdPd6
Ce
4.00 · 12.5%
Nd
4.00 · 12.5%
Pd
24.00 · 75.0%

能量与稳定性

凸包上方能量
0.0036
eV/atom
形成能
-0.8170
eV/atom
校正后总能量
-193.5982
eV
原始总能量
-193.5982
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0297
eV
费米能级态密度
14.6766
总磁矩
0.0711
μB

其他信息

原型 ID

ABC6_17_spg65

分解产物

CeNdPd6

计算时间

2024-10-01 21:33:49.572221

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: agm068885366).

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 agm068885366
data_agm068885366
_cell_length_a     7.22864
_cell_length_b     7.22864
_cell_length_c     11.81379
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.53479
_cell_volume       581.77552
_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
  Ce1 Ce 0.74769 0.25231 0.00000 1.00000
  Ce2 Ce 0.25231 0.74769 0.00000 1.00000
  Ce3 Ce 0.00000 0.00000 0.74847 1.00000
  Ce4 Ce 0.00000 0.00000 0.25153 1.00000
  Nd1 Nd 0.74747 0.25253 0.50000 1.00000
  Nd2 Nd 0.25253 0.74747 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.74905 1.00000
  Nd4 Nd 0.50000 0.50000 0.25095 1.00000
  Pd1 Pd 0.75246 0.24754 0.75466 1.00000
  Pd2 Pd 0.37244 0.12042 0.87709 1.00000
  Pd3 Pd 0.62756 0.87958 0.87709 1.00000
  Pd4 Pd 0.24754 0.75246 0.75466 1.00000
  Pd5 Pd 0.87958 0.62756 0.87709 1.00000
  Pd6 Pd 0.12042 0.37244 0.87709 1.00000
  Pd7 Pd 0.00000 0.00000 0.50000 1.00000
  Pd8 Pd 0.63079 0.87830 0.62741 1.00000
  Pd9 Pd 0.87830 0.63079 0.62741 1.00000
  Pd10 Pd 0.75246 0.24754 0.24534 1.00000
  Pd11 Pd 0.36921 0.12170 0.37259 1.00000
  Pd12 Pd 0.63079 0.87830 0.37259 1.00000
  Pd13 Pd 0.24754 0.75246 0.24534 1.00000
  Pd14 Pd 0.87830 0.63079 0.37259 1.00000
  Pd15 Pd 0.12170 0.36921 0.37259 1.00000
  Pd16 Pd 0.00000 0.00000 0.00000 1.00000
  Pd17 Pd 0.62756 0.87958 0.12291 1.00000
  Pd18 Pd 0.87958 0.62756 0.12291 1.00000
  Pd19 Pd 0.50000 0.50000 0.50000 1.00000
  Pd20 Pd 0.12170 0.36921 0.62741 1.00000
  Pd21 Pd 0.36921 0.12170 0.62741 1.00000
  Pd22 Pd 0.50000 0.50000 0.00000 1.00000
  Pd23 Pd 0.12042 0.37244 0.12291 1.00000
  Pd24 Pd 0.37244 0.12042 0.12291 1.00000
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