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SrMnFe(AsO4)2

Alexandria ALEX

Alex-ID: agm010933964 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
SrMnFe(AsO4)2
Alex-ID
agm010933964
Elements
5
Sites
26
Space group
P-1 (#2)
Crystal system
triclinic
Volume
351.61
ų
Cell a
5.8708
Å
Cell b
7.0223
Å
Cell c
9.6691
Å
α angle
106.35
°
β angle
107.07
°
γ angle
99.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMnFe(AsO4)2
Sr
2.00 · 7.7%
Mn
2.00 · 7.7%
Fe
2.00 · 7.7%
As
4.00 · 15.4%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.1445
eV/atom
Formation energy
-2.0256
eV/atom
Corrected total energy
-189.2385
eV
Raw total energy
-169.1741
eV

Electronic Structure

Indirect band gap
0.7475
eV
Direct band gap
0.7583
eV
DOS at Fermi level
-0.2055
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

ABCD2E8_4_spg2

Decomposition

SrFe3(AsO4)3 Mn3(AsO4)2 Mn(FeO2)2 Sr19Mn2(AsO4)14 As2O3

Computed at

2024-10-16 03:13:49.096963

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: agm010933964).

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 agm010933964
data_agm010933964
_cell_length_a     5.87075
_cell_length_b     7.02227
_cell_length_c     9.66912
_cell_angle_alpha  106.34653
_cell_angle_beta   107.06530
_cell_angle_gamma  99.74836
_cell_volume       351.60613
_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
  Sr1 Sr 0.80432 0.25780 0.05380 1.00000
  Sr2 Sr 0.19568 0.74220 0.94620 1.00000
  Mn1 Mn 0.91305 0.69556 0.55396 1.00000
  Mn2 Mn 0.08695 0.30444 0.44604 1.00000
  Fe1 Fe 0.65493 0.23464 0.64891 1.00000
  Fe2 Fe 0.34507 0.76536 0.35109 1.00000
  As1 As 0.84498 0.81621 0.23777 1.00000
  As2 As 0.15502 0.18379 0.76223 1.00000
  As3 As 0.45938 0.27306 0.29375 1.00000
  As4 As 0.54062 0.72694 0.70625 1.00000
  O1 O 0.04374 0.33824 0.88430 1.00000
  O2 O 0.53230 0.72502 0.19947 1.00000
  O3 O 0.09150 0.93552 0.76042 1.00000
  O4 O 0.73761 0.56825 0.68347 1.00000
  O5 O 0.46770 0.27498 0.80053 1.00000
  O6 O 0.56691 0.86973 0.58772 1.00000
  O7 O 0.43309 0.13027 0.41228 1.00000
  O8 O 0.61815 0.87019 0.89487 1.00000
  O9 O 0.90850 0.06448 0.23958 1.00000
  O10 O 0.38185 0.12981 0.10513 1.00000
  O11 O 0.95626 0.66176 0.11570 1.00000
  O12 O 0.03970 0.81907 0.41451 1.00000
  O13 O 0.96030 0.18093 0.58549 1.00000
  O14 O 0.76023 0.42995 0.35894 1.00000
  O15 O 0.26239 0.43175 0.31653 1.00000
  O16 O 0.23977 0.57005 0.64106 1.00000
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