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Zr6Ga2Si2P12O49

Alexandria ALEX

Alex-ID: agm010145997 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Zr6Ga2Si2P12O49
Alex-ID
agm010145997
元素数
5
位点数
71
空间群
R-3 (#148)
晶系
trigonal
体积
1,022.67
ų
晶胞参数 a
16.5583
Å
晶胞参数 b
16.5583
Å
晶胞参数 c
16.5583
Å
α 角
30.28
°
β 角
30.28
°
γ 角
30.28
°

组成

元素组成（原子分数）
组成信息
化学式
Zr6Ga2Si2P12O49
Zr
6.00 · 8.5%
Ga
2.00 · 2.8%
Si
2.00 · 2.8%
P
12.00 · 16.9%
O
49.00 · 69.0%

能量与稳定性

凸包上方能量
0.0187
eV/atom
形成能
-3.0517
eV/atom
校正后总能量
-592.7324
eV
原始总能量
-558.3201
eV

电子结构

间接带隙
4.0452
eV
直接带隙
4.0586
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C6D12E49_0_spg148

分解产物

GaPO4 Zr2P2O9 ZrP2O7 SiO2

计算时间

2024-12-25 11:26:08

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: agm010145997).

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 agm010145997
data_agm010145997
_cell_length_a     16.55829
_cell_length_b     16.55829
_cell_length_c     16.55829
_cell_angle_alpha  30.27735
_cell_angle_beta   30.27735
_cell_angle_gamma  30.27735
_cell_volume       1022.66828
_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
  Zr1 Zr 0.34068 0.34068 0.34068 1.00000
  Zr2 Zr 0.92718 0.92718 0.92718 1.00000
  Zr3 Zr 0.75937 0.75937 0.75937 1.00000
  Zr4 Zr 0.24063 0.24063 0.24063 1.00000
  Zr5 Zr 0.07282 0.07282 0.07282 1.00000
  Zr6 Zr 0.65932 0.65932 0.65932 1.00000
  Ga1 Ga 0.17208 0.17208 0.17208 1.00000
  Ga2 Ga 0.82792 0.82792 0.82792 1.00000
  Si1 Si 0.46629 0.46629 0.46629 1.00000
  Si2 Si 0.53371 0.53371 0.53371 1.00000
  P1 P 0.58059 0.87629 0.16187 1.00000
  P2 P 0.87629 0.16187 0.58059 1.00000
  P3 P 0.12371 0.83813 0.41941 1.00000
  P4 P 0.57274 0.29820 0.00098 1.00000
  P5 P 0.00098 0.57274 0.29820 1.00000
  P6 P 0.41941 0.12371 0.83813 1.00000
  P7 P 0.99902 0.42726 0.70180 1.00000
  P8 P 0.70180 0.99902 0.42726 1.00000
  P9 P 0.83813 0.41941 0.12371 1.00000
  P10 P 0.42726 0.70180 0.99902 1.00000
  P11 P 0.29820 0.00098 0.57274 1.00000
  P12 P 0.16187 0.58059 0.87629 1.00000
  O1 O 0.56360 0.71293 0.35929 1.00000
  O2 O 0.18392 0.93978 0.33909 1.00000
  O3 O 0.84012 0.07189 0.23882 1.00000
  O4 O 0.35929 0.56360 0.71293 1.00000
  O5 O 0.18892 0.38454 0.03764 1.00000
  O6 O 0.33909 0.18392 0.93978 1.00000
  O7 O 0.07826 0.69214 0.92681 1.00000
  O8 O 0.61546 0.96236 0.81108 1.00000
  O9 O 0.76275 0.82937 0.46918 1.00000
  O10 O 0.64071 0.43640 0.28707 1.00000
  O11 O 0.85561 0.56066 0.48601 1.00000
  O12 O 0.81108 0.61546 0.96236 1.00000
  O13 O 0.46918 0.76275 0.82937 1.00000
  O14 O 0.07189 0.23882 0.84012 1.00000
  O15 O 0.92174 0.30786 0.07319 1.00000
  O16 O 0.38454 0.03764 0.18892 1.00000
  O17 O 0.43934 0.51399 0.14439 1.00000
  O18 O 0.23725 0.17063 0.53082 1.00000
  O19 O 0.06022 0.66091 0.81608 1.00000
  O20 O 0.28707 0.64071 0.43640 1.00000
  O21 O 0.56066 0.48601 0.85561 1.00000
  O22 O 0.82937 0.46918 0.76275 1.00000
  O23 O 0.43640 0.28707 0.64071 1.00000
  O24 O 0.14439 0.43934 0.51399 1.00000
  O25 O 0.93978 0.33909 0.18392 1.00000
  O26 O 0.96236 0.81108 0.61546 1.00000
  O27 O 0.71293 0.35929 0.56360 1.00000
  O28 O 0.56687 0.69242 0.95290 1.00000
  O29 O 0.92681 0.07826 0.69214 1.00000
  O30 O 0.04710 0.43313 0.30758 1.00000
  O31 O 0.50000 0.50000 0.50000 1.00000
  O32 O 0.76118 0.15988 0.92811 1.00000
  O33 O 0.30786 0.07319 0.92174 1.00000
  O34 O 0.51399 0.14439 0.43934 1.00000
  O35 O 0.66091 0.81608 0.06022 1.00000
  O36 O 0.23882 0.84012 0.07189 1.00000
  O37 O 0.07319 0.92174 0.30786 1.00000
  O38 O 0.95290 0.56687 0.69242 1.00000
  O39 O 0.69214 0.92681 0.07826 1.00000
  O40 O 0.92811 0.76118 0.15988 1.00000
  O41 O 0.43313 0.30758 0.04710 1.00000
  O42 O 0.30758 0.04710 0.43313 1.00000
  O43 O 0.17063 0.53082 0.23725 1.00000
  O44 O 0.81608 0.06022 0.66091 1.00000
  O45 O 0.48601 0.85561 0.56066 1.00000
  O46 O 0.15988 0.92811 0.76118 1.00000
  O47 O 0.53082 0.23725 0.17063 1.00000
  O48 O 0.03764 0.18892 0.38454 1.00000
  O49 O 0.69242 0.95290 0.56687 1.00000
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