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AlFe2(As2O7)2

Alexandria ALEX

Alex-ID: agm011024972 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
AlFe2(As2O7)2
Alex-ID
agm011024972
Elements
4
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
292.14
ų
Cell a
5.0487
Å
Cell b
7.3669
Å
Cell c
8.2804
Å
α angle
89.78
°
β angle
90.39
°
γ angle
108.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlFe2(As2O7)2
Al
1.00 · 4.8%
Fe
2.00 · 9.5%
As
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-1.8973
eV/atom
Corrected total energy
-148.5264
eV
Raw total energy
-133.2283
eV

Electronic Structure

Indirect band gap
2.4414
eV
Direct band gap
2.4699
eV
DOS at Fermi level
0.0000
Total magnetisation
9.0114
μB

Additional Information

Prototype ID

AB2C4D14_54_spg1

Decomposition

FeAsO4 AlAsO4 AsO2

Computed at

2024-05-03 05:18:50.190088

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: agm011024972).

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 agm011024972
data_agm011024972
_cell_length_a     5.04875
_cell_length_b     7.36694
_cell_length_c     8.28039
_cell_angle_alpha  89.78321
_cell_angle_beta   90.39056
_cell_angle_gamma  108.45155
_cell_volume       292.13941
_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 0.22972 0.74594 0.99435 1.00000
  Fe1 Fe 0.83501 0.33141 0.12194 1.00000
  Fe2 Fe 0.78602 0.27869 0.51407 1.00000
  As1 As 0.59680 0.50570 0.81736 1.00000
  As2 As 0.79882 0.91217 0.21067 1.00000
  As3 As 0.21568 0.09056 0.73010 1.00000
  As4 As 0.40016 0.52685 0.33014 1.00000
  O1 O 0.92514 0.15166 0.68779 1.00000
  O2 O 0.88684 0.14010 0.29092 1.00000
  O3 O 0.85492 0.54522 0.96595 1.00000
  O4 O 0.72104 0.49737 0.63026 1.00000
  O5 O 0.61340 0.38669 0.31439 1.00000
  O6 O 0.41123 0.09700 0.56262 1.00000
  O7 O 0.41193 0.26379 0.87934 1.00000
  O8 O 0.61070 0.76629 0.37140 1.00000
  O9 O 0.58584 0.91651 0.05157 1.00000
  O10 O 0.38607 0.64049 0.82817 1.00000
  O11 O 0.25462 0.52993 0.14040 1.00000
  O12 O 0.16509 0.46645 0.47793 1.00000
  O13 O 0.11736 0.88881 0.84099 1.00000
  O14 O 0.08247 0.84632 0.17308 1.00000
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