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La2(Ce3Zr)3

Alexandria ALEX

Alex-ID: agm012465296 · 空间群: P1 (#1)

基础信息

化学式
La2(Ce3Zr)3
Alex-ID
agm012465296
元素数
3
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
378.96
ų
晶胞参数 a
6.1823
Å
晶胞参数 b
6.2081
Å
晶胞参数 c
11.5641
Å
α 角
73.24
°
β 角
81.16
°
γ 角
63.13
°

组成

元素组成(原子分数)
组成信息
化学式
La2(Ce3Zr)3
La
2.00 · 14.3%
Ce
9.00 · 64.3%
Zr
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.0793
eV/atom
形成能
0.0793
eV/atom
校正后总能量
-87.7945
eV
原始总能量
-87.7945
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0185
eV
费米能级态密度
35.4835
总磁矩
0.0010
μB

其他信息

原型 ID

A2B3C9_1583_spg1

分解产物

La Ce Zr

计算时间

2024-06-02 11:34:34.018275

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: agm012465296).

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 agm012465296
data_agm012465296
_cell_length_a     6.18231
_cell_length_b     6.20810
_cell_length_c     11.56410
_cell_angle_alpha  73.23870
_cell_angle_beta   81.15732
_cell_angle_gamma  63.13106
_cell_volume       378.95654
_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
  La1 La 0.48735 0.27075 0.92771 1.00000
  La2 La 0.93953 0.73202 0.94262 1.00000
  Ce1 Ce 0.44104 0.68204 0.07385 1.00000
  Ce2 Ce 0.91757 0.62039 0.23409 1.00000
  Ce3 Ce 0.02170 0.31498 0.76923 1.00000
  Ce4 Ce 0.49490 0.05189 0.23206 1.00000
  Ce5 Ce 0.43028 0.88159 0.75781 1.00000
  Ce6 Ce 0.74046 0.11376 0.62861 1.00000
  Ce7 Ce 0.18151 0.81968 0.36234 1.00000
  Ce8 Ce 0.17519 0.68851 0.62655 1.00000
  Ce9 Ce 0.75260 0.24326 0.36223 1.00000
  Zr1 Zr 0.99359 0.15099 0.08403 1.00000
  Zr2 Zr 0.22044 0.23112 0.49316 1.00000
  Zr3 Zr 0.70382 0.69900 0.50572 1.00000
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