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CeZrNb14

Alexandria ALEX

Alex-ID: agm068048409 · 空间群: P4/mmm (#123)

基础信息

化学式
CeZrNb14
Alex-ID
agm068048409
元素数
3
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
302.56
ų
晶胞参数 a
6.6996
Å
晶胞参数 b
6.6996
Å
晶胞参数 c
6.7407
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
CeZrNb14
Ce
1.00 · 6.3%
Zr
1.00 · 6.3%
Nb
14.00 · 87.5%

能量与稳定性

凸包上方能量
0.0550
eV/atom
形成能
0.0477
eV/atom
校正后总能量
-154.6950
eV
原始总能量
-154.6950
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0176
eV
费米能级态密度
24.8352
总磁矩
0.0000
μB

其他信息

原型 ID

ABC14_13_spg65

分解产物

ZrNb17 Ce Zr

计算时间

2024-10-15 15:01:59.416601

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: agm068048409).

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 agm068048409
data_agm068048409
_cell_length_a     6.69965
_cell_length_b     6.69965
_cell_length_c     6.74066
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       302.55605
_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 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.00000 0.00000 0.50000 1.00000
  Nb3 Nb 0.00000 0.50000 0.00000 1.00000
  Nb4 Nb 0.00000 0.50000 0.50000 1.00000
  Nb5 Nb 0.50000 0.00000 0.00000 1.00000
  Nb6 Nb 0.50000 0.00000 0.50000 1.00000
  Nb7 Nb 0.75050 0.75050 0.74260 1.00000
  Nb8 Nb 0.75050 0.75050 0.25740 1.00000
  Nb9 Nb 0.24950 0.24950 0.74260 1.00000
  Nb10 Nb 0.24950 0.24950 0.25740 1.00000
  Nb11 Nb 0.24950 0.75050 0.74260 1.00000
  Nb12 Nb 0.24950 0.75050 0.25740 1.00000
  Nb13 Nb 0.75050 0.24950 0.74260 1.00000
  Nb14 Nb 0.75050 0.24950 0.25740 1.00000
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