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MnAlCr(P2O7)2

Alexandria ALEX

Alex-ID: agm011020183 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
MnAlCr(P2O7)2
Alex-ID
agm011020183
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
259.92
ų
Cell a
4.8427
Å
Cell b
6.9517
Å
Cell c
8.1027
Å
α angle
89.77
°
β angle
89.02
°
γ angle
72.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAlCr(P2O7)2
Mn
1.00 · 4.8%
Al
1.00 · 4.8%
Cr
1.00 · 4.8%
P
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
-2.7186
eV/atom
Corrected total energy
-170.6829
eV
Raw total energy
-157.1570
eV

Electronic Structure

Indirect band gap
2.8453
eV
Direct band gap
2.8742
eV
DOS at Fermi level
0.0000
Total magnetisation
7.9692
μB

Additional Information

Prototype ID

ABCD4E14_10_spg1

Decomposition

Mn5Cr2(P2O7)4 CrPO4 Cr(PO3)3 AlPO4

Computed at

2025-02-28 22:13:52

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: agm011020183).

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 agm011020183
data_agm011020183
_cell_length_a     4.84267
_cell_length_b     6.95174
_cell_length_c     8.10269
_cell_angle_alpha  89.76582
_cell_angle_beta   89.01757
_cell_angle_gamma  72.36252
_cell_volume       259.91587
_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
  Mn1 Mn 0.24748 0.27256 0.39632 1.00000
  Al1 Al 0.23399 0.26204 0.98821 1.00000
  Cr1 Cr 0.79936 0.72936 0.50804 1.00000
  P1 P 0.64797 0.49608 0.18434 1.00000
  P2 P 0.79994 0.09221 0.77848 1.00000
  P3 P 0.25579 0.89351 0.26739 1.00000
  P4 P 0.40952 0.49007 0.69759 1.00000
  O1 O 0.00142 0.82381 0.31893 1.00000
  O2 O 0.89100 0.90556 0.67039 1.00000
  O3 O 0.87624 0.44136 0.05151 1.00000
  O4 O 0.77675 0.49068 0.35970 1.00000
  O5 O 0.57560 0.64104 0.68150 1.00000
  O6 O 0.42917 0.93593 0.41761 1.00000
  O7 O 0.46856 0.72865 0.14947 1.00000
  O8 O 0.61629 0.26496 0.64544 1.00000
  O9 O 0.59754 0.09109 0.92412 1.00000
  O10 O 0.43350 0.37022 0.18581 1.00000
  O11 O 0.29231 0.47794 0.86941 1.00000
  O12 O 0.17602 0.51331 0.56117 1.00000
  O13 O 0.17124 0.09242 0.17011 1.00000
  O14 O 0.06417 0.15373 0.82437 1.00000
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