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LaCe2(ZrAs2)3

Alexandria ALEX

Alex-ID: agm035933019 · 空间群: C2/m (#12)

基础信息

化学式
LaCe2(ZrAs2)3
Alex-ID
agm035933019
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
283.24
ų
晶胞参数 a
9.0904
Å
晶胞参数 b
9.0904
Å
晶胞参数 c
8.1259
Å
α 角
76.97
°
β 角
76.97
°
γ 角
25.69
°

组成

元素组成(原子分数)
组成信息
化学式
LaCe2(ZrAs2)3
La
1.00 · 8.3%
Ce
2.00 · 16.7%
Zr
3.00 · 25.0%
As
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0312
eV/atom
形成能
-1.2904
eV/atom
校正后总能量
-85.8220
eV
原始总能量
-85.8220
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0045
eV
费米能级态密度
12.1069
总磁矩
0.9726
μB

其他信息

原型 ID

AB2C3D6_201_spg12

分解产物

CeZrAs2 LaAs ZrAs

计算时间

2024-11-01 13:12:08.650569

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: agm035933019).

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 agm035933019
data_agm035933019
_cell_length_a     9.09045
_cell_length_b     9.09045
_cell_length_c     8.12586
_cell_angle_alpha  76.97444
_cell_angle_beta   76.97444
_cell_angle_gamma  25.69271
_cell_volume       283.23539
_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 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.16163 0.16163 0.17261 1.00000
  Ce2 Ce 0.83837 0.83837 0.82739 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Zr2 Zr 0.82851 0.82851 0.34138 1.00000
  Zr3 Zr 0.17149 0.17149 0.65862 1.00000
  As1 As 0.32848 0.32848 0.10102 1.00000
  As2 As 0.33480 0.33480 0.57152 1.00000
  As3 As 0.67152 0.67152 0.89898 1.00000
  As4 As 0.00856 0.00856 0.72685 1.00000
  As5 As 0.99144 0.99144 0.27315 1.00000
  As6 As 0.66520 0.66520 0.42848 1.00000
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