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LaZrTe2

Alexandria ALEX

Alex-ID: agm002906880 · 空间群: I-42d (#122)

基础信息

化学式
LaZrTe2
Alex-ID
agm002906880
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
322.26
ų
晶胞参数 a
6.7336
Å
晶胞参数 b
6.7336
Å
晶胞参数 c
8.5548
Å
α 角
66.82
°
β 角
66.82
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LaZrTe2
Te
4.00 · 50.0%
Zr
2.00 · 25.0%
La
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.7059
eV/atom
形成能
-0.5609
eV/atom
校正后总能量
-44.0048
eV
原始总能量
-44.0048
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
10.0043
总磁矩
1.4882
μB

其他信息

原型 ID

ABC2_7_spg122

分解产物

La7Te8 La2Te3 Zr5Te4

计算时间

2015-03-31 18:46:33

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: agm002906880).

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 agm002906880
data_agm002906880
_cell_length_a     6.73361
_cell_length_b     6.73361
_cell_length_c     8.55480
_cell_angle_alpha  66.82394
_cell_angle_beta   66.82394
_cell_angle_gamma  90.00000
_cell_volume       322.25620
_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
  Te1 Te 0.58452 0.12500 0.25000 1.00000
  Te2 Te 0.16548 0.62500 0.25000 1.00000
  Te3 Te 0.37500 0.41548 0.75000 1.00000
  Te4 Te 0.87500 0.83452 0.75000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.75000 0.25000 0.50000 1.00000
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