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ZnCrFe(P2O7)2

Alexandria ALEX

Alex-ID: agm011039735 · 空间群: P1 (#1)

基础信息

化学式
ZnCrFe(P2O7)2
Alex-ID
agm011039735
元素数
5
位点数
21
空间群
P1 (#1)
晶系
triclinic
体积
271.32
ų
晶胞参数 a
4.9240
Å
晶胞参数 b
6.9384
Å
晶胞参数 c
8.3358
Å
α 角
90.28
°
β 角
90.88
°
γ 角
107.67
°

组成

元素组成(原子分数)
组成信息
化学式
ZnCrFe(P2O7)2
Zn
1.00 · 4.8%
Cr
1.00 · 4.8%
Fe
1.00 · 4.8%
P
4.00 · 19.0%
O
14.00 · 66.7%

能量与稳定性

凸包上方能量
0.0171
eV/atom
形成能
-2.4911
eV/atom
校正后总能量
-162.7321
eV
原始总能量
-148.1541
eV

电子结构

间接带隙
2.2417
eV
直接带隙
2.2537
eV
费米能级态密度
0.0000
总磁矩
7.9854
μB

其他信息

原型 ID

ABCD4E14_13_spg1

分解产物

ZnFe2(P2O7)2 CrPO4 Cr(PO3)3 Zn2P2O7

计算时间

2024-04-08 19:20:54

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: agm011039735).

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 agm011039735
data_agm011039735
_cell_length_a     4.92405
_cell_length_b     6.93843
_cell_length_c     8.33581
_cell_angle_alpha  90.27944
_cell_angle_beta   90.88246
_cell_angle_gamma  107.66507
_cell_volume       271.31933
_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
  Zn1 Zn 0.16457 0.66468 0.14232 1.00000
  Cr1 Cr 0.20532 0.71614 0.51204 1.00000
  Fe1 Fe 0.76820 0.24927 0.98769 1.00000
  P1 P 0.38428 0.51616 0.81902 1.00000
  P2 P 0.23342 0.08177 0.21745 1.00000
  P3 P 0.78176 0.90256 0.71773 1.00000
  P4 P 0.60407 0.46886 0.32673 1.00000
  O1 O 0.05333 0.85232 0.67786 1.00000
  O2 O 0.12500 0.87641 0.30628 1.00000
  O3 O 0.15155 0.50525 0.94881 1.00000
  O4 O 0.25843 0.50391 0.65074 1.00000
  O5 O 0.38666 0.59154 0.32421 1.00000
  O6 O 0.58776 0.89666 0.57231 1.00000
  O7 O 0.60778 0.73681 0.84961 1.00000
  O8 O 0.42510 0.23486 0.35061 1.00000
  O9 O 0.42440 0.04665 0.08270 1.00000
  O10 O 0.53374 0.35842 0.84671 1.00000
  O11 O 0.74235 0.48192 0.15920 1.00000
  O12 O 0.81555 0.52533 0.46327 1.00000
  O13 O 0.85931 0.09783 0.81653 1.00000
  O14 O 0.99859 0.16475 0.16160 1.00000
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