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LaZrSi2O7

Alexandria ALEX

Alex-ID: agm002230751 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式
LaZrSi2O7
Alex-ID
agm002230751
元素数
4
位点数
11
空间群
C2 (#5)
晶系
monoclinic
体积
150.74
ų
晶胞参数 a
4.8894
Å
晶胞参数 b
5.6508
Å
晶胞参数 c
5.6508
Å
α 角
102.32
°
β 角
95.49
°
γ 角
95.49
°

组成

元素组成（原子分数）
组成信息
化学式
LaZrSi2O7
Si
2.00 · 18.2%
O
7.00 · 63.6%
Zr
1.00 · 9.1%
La
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.1359
eV/atom
形成能
-3.4240
eV/atom
校正后总能量
-96.6933
eV
原始总能量
-91.7773
eV

电子结构

间接带隙
0.4640
eV
直接带隙
0.6806
eV
费米能级态密度
0.0000
总磁矩
1.0000
μB

其他信息

原型 ID

ABC2D7_0_spg5

分解产物

La2Si2O7 ZrSiO4 ZrSi

计算时间

2018-07-15 23:25:27

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: agm002230751).

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 agm002230751
data_agm002230751
_cell_length_a     4.88936
_cell_length_b     5.65078
_cell_length_c     5.65078
_cell_angle_alpha  102.31982
_cell_angle_beta   95.49074
_cell_angle_gamma  95.49074
_cell_volume       150.74249
_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
  Si1 Si 0.91407 0.21533 0.20397 1.00000
  Si2 Si 0.08593 0.79603 0.78467 1.00000
  O1 O 0.71172 0.40830 0.11867 1.00000
  O2 O 0.28828 0.88133 0.59170 1.00000
  O3 O 0.73740 0.04504 0.35102 1.00000
  O4 O 0.26260 0.64898 0.95496 1.00000
  O5 O 1.00000 0.05842 0.94158 1.00000
  O6 O 0.80113 0.63862 0.63619 1.00000
  O7 O 0.19887 0.36381 0.36138 1.00000
  Zr1 Zr 0.50000 0.67895 0.32105 1.00000
  La1 La 0.50000 0.30458 0.69542 1.00000
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