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CrFe2(As2O7)2

Alexandria ALEX

Alex-ID: agm011024098 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CrFe2(As2O7)2
Alex-ID
agm011024098
Elements
4
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
286.12
ų
Cell a
5.0913
Å
Cell b
7.1223
Å
Cell c
8.3206
Å
α angle
91.07
°
β angle
90.55
°
γ angle
108.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrFe2(As2O7)2
Cr
1.00 · 4.8%
Fe
2.00 · 9.5%
As
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
-1.7655
eV/atom
Corrected total energy
-151.6377
eV
Raw total energy
-134.3267
eV

Electronic Structure

Indirect band gap
2.3124
eV
Direct band gap
2.3124
eV
DOS at Fermi level
0.0000
Total magnetisation
11.9496
μB

Additional Information

Prototype ID

AB2C4D14_52_spg1

Decomposition

CrAsO4 FeAsO4 AsO2

Computed at

2024-05-03 06:35:17.964236

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: agm011024098).

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 agm011024098
data_agm011024098
_cell_length_a     5.09133
_cell_length_b     7.12231
_cell_length_c     8.32057
_cell_angle_alpha  91.07064
_cell_angle_beta   90.55187
_cell_angle_gamma  108.44973
_cell_volume       286.12453
_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
  Cr1 Cr 0.50762 0.26542 0.49462 1.00000
  Fe1 Fe 0.65125 0.20899 0.89086 1.00000
  Fe2 Fe 0.50398 0.71909 0.01034 1.00000
  As1 As 0.89808 0.48730 0.18201 1.00000
  As2 As 0.10802 0.93144 0.78424 1.00000
  As3 As 0.90461 0.05978 0.28419 1.00000
  As4 As 0.12868 0.51295 0.66972 1.00000
  O1 O 0.24944 0.12070 0.32007 1.00000
  O2 O 0.28854 0.14778 0.69686 1.00000
  O3 O 0.69189 0.49882 0.01717 1.00000
  O4 O 0.76604 0.47577 0.36763 1.00000
  O5 O 0.78960 0.36148 0.68459 1.00000
  O6 O 0.71641 0.07428 0.44852 1.00000
  O7 O 0.86904 0.22994 0.12740 1.00000
  O8 O 0.09769 0.75211 0.63232 1.00000
  O9 O 0.32546 0.93611 0.94768 1.00000
  O10 O 0.23384 0.62736 0.18222 1.00000
  O11 O 0.26105 0.52484 0.85878 1.00000
  O12 O 0.31649 0.47206 0.51646 1.00000
  O13 O 0.78587 0.84265 0.17800 1.00000
  O14 O 0.78162 0.91794 0.83957 1.00000
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