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AlZnFe(P2O7)2

Alexandria ALEX

Alex-ID: agm011024885 · Space group: P1 (#1)

Basic Information

Formula
AlZnFe(P2O7)2
Alex-ID
agm011024885
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
260.91
ų
Cell a
4.8685
Å
Cell b
6.8545
Å
Cell c
8.2267
Å
α angle
89.75
°
β angle
91.84
°
γ angle
108.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlZnFe(P2O7)2
Al
1.00 · 4.8%
Zn
1.00 · 4.8%
Fe
1.00 · 4.8%
P
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-2.6256
eV/atom
Corrected total energy
-159.6778
eV
Raw total energy
-147.1127
eV

Electronic Structure

Indirect band gap
2.3043
eV
Direct band gap
2.3106
eV
DOS at Fermi level
0.0000
Total magnetisation
4.9948
μB

Additional Information

Prototype ID

ABCD4E14_1_spg1

Decomposition

Zn2P2O7 Al(PO3)3 ZnFe2(P2O7)2 AlPO4

Computed at

2024-04-08 12:02:25

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011024885).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm011024885
data_agm011024885
_cell_length_a     4.86846
_cell_length_b     6.85445
_cell_length_c     8.22670
_cell_angle_alpha  89.75258
_cell_angle_beta   91.84397
_cell_angle_gamma  108.03238
_cell_volume       260.90575
_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
  Al1 Al 0.19941 0.71909 0.01865 1.00000
  Zn1 Zn 0.18902 0.68428 0.63403 1.00000
  Fe1 Fe 0.76501 0.24563 0.49108 1.00000
  P1 P 0.61451 0.47985 0.82498 1.00000
  P2 P 0.77795 0.89878 0.21668 1.00000
  P3 P 0.22945 0.07774 0.73089 1.00000
  P4 P 0.37683 0.50726 0.31546 1.00000
  O1 O 0.99002 0.15914 0.67127 1.00000
  O2 O 0.85964 0.09380 0.31973 1.00000
  O3 O 0.83667 0.53547 0.96119 1.00000
  O4 O 0.74751 0.49104 0.65473 1.00000
  O5 O 0.51593 0.34058 0.34339 1.00000
  O6 O 0.40547 0.02617 0.59126 1.00000
  O7 O 0.43989 0.24138 0.85337 1.00000
  O8 O 0.61454 0.72678 0.35109 1.00000
  O9 O 0.56824 0.89161 0.07403 1.00000
  O10 O 0.39263 0.60079 0.82554 1.00000
  O11 O 0.25291 0.50741 0.14506 1.00000
  O12 O 0.14671 0.49967 0.44720 1.00000
  O13 O 0.12702 0.87750 0.82939 1.00000
  O14 O 0.04783 0.84986 0.16981 1.00000
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