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SrMnFe(P2O7)2

Alexandria ALEX

Alex-ID: agm011027256 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
SrMnFe(P2O7)2
Alex-ID
agm011027256
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
281.79
ų
Cell a
4.9648
Å
Cell b
7.2805
Å
Cell c
8.1470
Å
α angle
87.51
°
β angle
86.57
°
γ angle
73.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMnFe(P2O7)2
Sr
1.00 · 4.8%
Mn
1.00 · 4.8%
Fe
1.00 · 4.8%
P
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
-2.6622
eV/atom
Corrected total energy
-166.2827
eV
Raw total energy
-152.0367
eV

Electronic Structure

Indirect band gap
1.5097
eV
Direct band gap
1.5384
eV
DOS at Fermi level
-0.0001
Total magnetisation
8.9659
μB

Additional Information

Prototype ID

ABCD4E14_1_spg1

Decomposition

SrFe2(P2O7)2 SrMn2(P2O7)2

Computed at

2024-08-24 23:47:47.889308

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: agm011027256).

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 agm011027256
data_agm011027256
_cell_length_a     4.96485
_cell_length_b     7.28050
_cell_length_c     8.14701
_cell_angle_alpha  87.51050
_cell_angle_beta   86.57200
_cell_angle_gamma  73.52704
_cell_volume       281.78563
_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 0.17000 0.24155 0.46364 1.00000
  Mn1 Mn 0.21603 0.26075 0.00374 1.00000
  Fe1 Fe 0.76945 0.73969 0.50780 1.00000
  P1 P 0.62047 0.48720 0.20458 1.00000
  P2 P 0.74869 0.12112 0.75835 1.00000
  P3 P 0.24723 0.86675 0.25798 1.00000
  P4 P 0.36838 0.51640 0.71059 1.00000
  O1 O 0.98502 0.80854 0.31241 1.00000
  O2 O 0.79238 0.96149 0.63558 1.00000
  O3 O 0.84490 0.42082 0.06796 1.00000
  O4 O 0.74598 0.50415 0.37114 1.00000
  O5 O 0.55039 0.65130 0.69289 1.00000
  O6 O 0.41083 0.89499 0.40700 1.00000
  O7 O 0.45278 0.70507 0.14633 1.00000
  O8 O 0.55145 0.30193 0.64752 1.00000
  O9 O 0.57456 0.10064 0.91603 1.00000
  O10 O 0.41405 0.36613 0.22447 1.00000
  O11 O 0.27669 0.48598 0.88933 1.00000
  O12 O 0.12944 0.55779 0.59094 1.00000
  O13 O 0.16596 0.05801 0.16079 1.00000
  O14 O 0.02083 0.17176 0.78082 1.00000
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