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CaMn2(P2O7)2

Alexandria ALEX

Alex-ID: agm005254526 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CaMn2(P2O7)2
Alex-ID
agm005254526
Elements
4
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
313.43
ų
Cell a
5.2988
Å
Cell b
6.0981
Å
Cell c
10.3941
Å
α angle
75.48
°
β angle
87.09
°
γ angle
74.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMn2(P2O7)2
Ca
1.00 · 4.8%
Mn
2.00 · 9.5%
P
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
-2.6555
eV/atom
Corrected total energy
-167.1606
eV
Raw total energy
-153.9668
eV

Electronic Structure

Indirect band gap
1.2158
eV
Direct band gap
1.2651
eV
DOS at Fermi level
-0.0055
Total magnetisation
7.9467
μB

Additional Information

Prototype ID

AB2C4D14_40_spg1

Decomposition

CaMn2(P2O7)2

Computed at

2023-05-08 19:36:02.653989

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: agm005254526).

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 agm005254526
data_agm005254526
_cell_length_a     5.29883
_cell_length_b     6.09811
_cell_length_c     10.39412
_cell_angle_alpha  75.47942
_cell_angle_beta   87.08897
_cell_angle_gamma  74.60564
_cell_volume       313.42528
_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 0.42297 0.72985 0.54632 1.00000
  Mn1 Mn 0.49300 0.68332 0.18150 1.00000
  Mn2 Mn 0.52436 0.31834 0.82649 1.00000
  P1 P 0.93521 0.78101 0.32632 1.00000
  P2 P 0.35964 0.84581 0.87523 1.00000
  P3 P 0.63055 0.17660 0.13696 1.00000
  P4 P 0.07537 0.22478 0.66908 1.00000
  O1 O 0.23381 0.70044 0.34951 1.00000
  O2 O 0.83581 0.61487 0.26226 1.00000
  O3 O 0.44432 0.66540 0.78906 1.00000
  O4 O 0.45001 0.01465 0.14445 1.00000
  O5 O 0.69478 0.28831 0.99314 1.00000
  O6 O 0.18345 0.09501 0.56509 1.00000
  O7 O 0.09350 0.02825 0.81287 1.00000
  O8 O 0.90243 0.02388 0.20871 1.00000
  O9 O 0.78318 0.82875 0.44732 1.00000
  O10 O 0.29782 0.73088 0.01608 1.00000
  O11 O 0.56617 0.98652 0.86295 1.00000
  O12 O 0.51106 0.35897 0.21551 1.00000
  O13 O 0.24541 0.38823 0.69287 1.00000
  O14 O 0.78588 0.35778 0.66163 1.00000
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