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Sr2La2Zn(PdO4)3

Alexandria ALEX

Alex-ID: agm010742771 · 空间群: P1 (#1)

基础信息

化学式
Sr2La2Zn(PdO4)3
Alex-ID
agm010742771
元素数
5
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
259.28
ų
晶胞参数 a
5.6420
Å
晶胞参数 b
5.7513
Å
晶胞参数 c
7.9904
Å
α 角
89.68
°
β 角
89.94
°
γ 角
89.77
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2La2Zn(PdO4)3
Sr
2.00 · 10.0%
La
2.00 · 10.0%
Zn
1.00 · 5.0%
Pd
3.00 · 15.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0349
eV/atom
形成能
-2.1893
eV/atom
校正后总能量
-133.3742
eV
原始总能量
-124.9467
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1034
eV
费米能级态密度
7.9351
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D3E12_32_spg1

分解产物

La5(PdO6)2 La2ZnPdO6 Sr3ZnPdO6 Sr2Pd3O8 La2Pd2O5

计算时间

2024-04-23 02:27:56.463361

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: agm010742771).

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 agm010742771
data_agm010742771
_cell_length_a     5.64203
_cell_length_b     5.75129
_cell_length_c     7.99044
_cell_angle_alpha  89.68142
_cell_angle_beta   89.93967
_cell_angle_gamma  89.77293
_cell_volume       259.27524
_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
  Sr1 Sr 0.50429 0.45576 0.24261 1.00000
  Sr2 Sr 0.01295 0.05102 0.75707 1.00000
  La1 La 0.98200 0.94282 0.23399 1.00000
  La2 La 0.49043 0.54749 0.76350 1.00000
  Zn1 Zn 0.99830 0.49381 0.99874 1.00000
  Pd1 Pd 0.50009 0.00292 0.50008 1.00000
  Pd2 Pd 0.99851 0.50047 0.49984 1.00000
  Pd3 Pd 0.49937 0.00316 0.00035 1.00000
  O1 O 0.07289 0.52883 0.25246 1.00000
  O2 O 0.40095 0.01843 0.25091 1.00000
  O3 O 0.90781 0.48403 0.74677 1.00000
  O4 O 0.58689 0.96614 0.74971 1.00000
  O5 O 0.30131 0.29487 0.95872 1.00000
  O6 O 0.21540 0.78234 0.55882 1.00000
  O7 O 0.71136 0.71602 0.44284 1.00000
  O8 O 0.79204 0.20164 0.04029 1.00000
  O9 O 0.70691 0.71764 0.03920 1.00000
  O10 O 0.80215 0.20215 0.44839 1.00000
  O11 O 0.30169 0.29900 0.55180 1.00000
  O12 O 0.21467 0.79145 0.96390 1.00000
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