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CaMnCr(P2O7)2

Alexandria ALEX

Alex-ID: agm011039740 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CaMnCr(P2O7)2
Alex-ID
agm011039740
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
279.60
ų
Cell a
4.8443
Å
Cell b
7.1470
Å
Cell c
8.6197
Å
α angle
96.03
°
β angle
88.94
°
γ angle
109.57
°

Composition

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

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-2.7023
eV/atom
Corrected total energy
-168.5976
eV
Raw total energy
-155.0717
eV

Electronic Structure

Indirect band gap
1.4531
eV
Direct band gap
1.4613
eV
DOS at Fermi level
-0.0001
Total magnetisation
6.9864
μB

Additional Information

Prototype ID

ABCD4E14_13_spg1

Decomposition

CaCr2(P2O7)2 CaMn2(P2O7)2

Computed at

2024-04-08 18:43:56

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: agm011039740).

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 agm011039740
data_agm011039740
_cell_length_a     4.84430
_cell_length_b     7.14699
_cell_length_c     8.61970
_cell_angle_alpha  96.03226
_cell_angle_beta   88.93722
_cell_angle_gamma  109.56584
_cell_volume       279.59889
_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
  Ca1 Ca 0.52307 0.80480 0.12791 1.00000
  Mn1 Mn 0.21966 0.70204 0.52876 1.00000
  Cr1 Cr 0.80073 0.29695 0.99164 1.00000
  P1 P 0.40703 0.50838 0.81770 1.00000
  P2 P 0.21358 0.10056 0.19254 1.00000
  P3 P 0.79734 0.90737 0.73278 1.00000
  P4 P 0.61492 0.48456 0.32177 1.00000
  O1 O 0.06476 0.84838 0.68592 1.00000
  O2 O 0.13128 0.89771 0.25430 1.00000
  O3 O 0.20261 0.50206 0.96038 1.00000
  O4 O 0.27012 0.48576 0.65895 1.00000
  O5 O 0.42123 0.62015 0.34241 1.00000
  O6 O 0.59735 0.89010 0.59242 1.00000
  O7 O 0.61549 0.74958 0.85541 1.00000
  O8 O 0.40201 0.25984 0.33194 1.00000
  O9 O 0.41712 0.09949 0.05203 1.00000
  O10 O 0.60920 0.38808 0.83016 1.00000
  O11 O 0.72926 0.50305 0.15439 1.00000
  O12 O 0.84153 0.52463 0.45018 1.00000
  O13 O 0.88819 0.10676 0.83026 1.00000
  O14 O 0.94191 0.15295 0.15491 1.00000
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