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SrMnP2O7

Alexandria ALEX

Alex-ID: agm022065784 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
SrMnP2O7
Alex-ID
agm022065784
Elements
4
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
278.70
ų
Cell a
5.5525
Å
Cell b
6.9631
Å
Cell c
7.3996
Å
α angle
100.97
°
β angle
90.26
°
γ angle
96.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMnP2O7
Sr
2.00 · 9.1%
Mn
2.00 · 9.1%
P
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-2.9104
eV/atom
Corrected total energy
-176.8015
eV
Raw total energy
-163.6077
eV

Electronic Structure

Indirect band gap
3.8890
eV
Direct band gap
3.9237
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC2D7_204_spg2

Decomposition

SrMnP2O7

Computed at

2024-10-01 15:17:29.447831

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: agm022065784).

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 agm022065784
data_agm022065784
_cell_length_a     5.55250
_cell_length_b     6.96309
_cell_length_c     7.39957
_cell_angle_alpha  100.96894
_cell_angle_beta   90.25863
_cell_angle_gamma  96.91987
_cell_volume       278.70328
_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 0.21111 0.77357 0.93878 1.00000
  Sr2 Sr 0.78889 0.22643 0.06122 1.00000
  Mn1 Mn 0.81130 0.34184 0.60230 1.00000
  Mn2 Mn 0.18870 0.65816 0.39770 1.00000
  P1 P 0.30597 0.27189 0.80705 1.00000
  P2 P 0.69403 0.72811 0.19295 1.00000
  P3 P 0.28928 0.17013 0.39856 1.00000
  P4 P 0.71072 0.82987 0.60144 1.00000
  O1 O 0.22296 0.96626 0.28185 1.00000
  O2 O 0.09997 0.40387 0.81662 1.00000
  O3 O 0.72437 0.86141 0.05111 1.00000
  O4 O 0.55936 0.38874 0.81859 1.00000
  O5 O 0.45110 0.73395 0.62370 1.00000
  O6 O 0.54890 0.26605 0.37630 1.00000
  O7 O 0.27507 0.12644 0.60725 1.00000
  O8 O 0.09819 0.31521 0.38680 1.00000
  O9 O 0.77704 0.03374 0.71815 1.00000
  O10 O 0.44064 0.61126 0.18141 1.00000
  O11 O 0.90181 0.68479 0.61320 1.00000
  O12 O 0.27563 0.13859 0.94889 1.00000
  O13 O 0.72493 0.87356 0.39275 1.00000
  O14 O 0.90003 0.59613 0.18338 1.00000
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