CaMn2(P2O7)2

Alexandria ALEX

Alex-ID: agm005258437 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

CaMn2(P2O7)2

Alex-ID

agm005258437

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

285.05

Å³

Cell a

5.0568

Cell b

6.9046

Cell c

9.0796

α angle

102.68

β angle

103.56

γ angle

104.48

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CaMn2(P2O7)2

1.00 · 4.8%

2.00 · 9.5%

4.00 · 19.0%

14.00 · 66.7%

Energy & Stability

Energy above hull

0.0774

eV/atom

Formation energy

-2.6048

eV/atom

Corrected total energy

-166.0961

Raw total energy

-152.9023

Electronic Structure

Indirect band gap

1.0515

Direct band gap

1.0634

DOS at Fermi level

-0.0412

Total magnetisation

7.9576

μB

Additional Information

Prototype ID

AB2C4D14_38_spg1

Decomposition

CaMn2(P2O7)2

Computed at

2023-05-08 19:58:47.506835

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: agm005258437).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005258437
data_agm005258437
_cell_length_a     5.05679
_cell_length_b     6.90456
_cell_length_c     9.07959
_cell_angle_alpha  102.67691
_cell_angle_beta   103.56378
_cell_angle_gamma  104.48336
_cell_volume       285.05500
_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 0.33114 0.57423 0.73971 1.00000
  Mn1 Mn 0.27231 0.74471 0.35561 1.00000
  Mn2 Mn 0.69271 0.21585 0.61889 1.00000
  P1 P 0.13250 0.23254 0.37803 1.00000
  P2 P 0.25643 0.18284 0.85402 1.00000
  P3 P 0.74401 0.82782 0.14974 1.00000
  P4 P 0.86667 0.76832 0.61373 1.00000
  O1 O 0.27335 0.43916 0.35739 1.00000
  O2 O 0.35226 0.11530 0.42832 1.00000
  O3 O 0.45484 0.25828 0.75530 1.00000
  O4 O 0.98190 0.72264 0.17175 1.00000
  O5 O 0.58707 0.78075 0.97767 1.00000
  O6 O 0.02816 0.72586 0.49550 1.00000
  O7 O 0.10627 0.92968 0.77320 1.00000
  O8 O 0.90702 0.08028 0.21546 1.00000
  O9 O 0.97983 0.26802 0.50687 1.00000
  O10 O 0.39123 0.22656 0.02487 1.00000
  O11 O 0.01451 0.28562 0.81066 1.00000
  O12 O 0.56278 0.77788 0.25692 1.00000
  O13 O 0.62453 0.86572 0.57139 1.00000
  O14 O 0.76270 0.57516 0.66719 1.00000

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