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CaMnNb(P2O7)2

Alexandria ALEX

Alex-ID: agm011038043 · Space group: P1 (#1)

Basic Information

Formula
CaMnNb(P2O7)2
Alex-ID
agm011038043
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
298.34
ų
Cell a
5.0933
Å
Cell b
7.3944
Å
Cell c
8.2970
Å
α angle
89.40
°
β angle
87.50
°
γ angle
72.87
°

Composition

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

Energy & Stability

Energy above hull
0.0663
eV/atom
Formation energy
-2.7867
eV/atom
Corrected total energy
-170.8154
eV
Raw total energy
-159.3025
eV

Electronic Structure

Indirect band gap
0.3045
eV
Direct band gap
0.3060
eV
DOS at Fermi level
1.5529
Total magnetisation
6.0001
μB

Additional Information

Prototype ID

ABCD4E14_13_spg1

Decomposition

CaMn(PO3)4 Nb2(PO4)3 CaMnP2O7 Ca2P2O7 MnP4

Computed at

2024-04-08 19:13:51

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: agm011038043).

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 agm011038043
data_agm011038043
_cell_length_a     5.09330
_cell_length_b     7.39445
_cell_length_c     8.29701
_cell_angle_alpha  89.39985
_cell_angle_beta   87.49989
_cell_angle_gamma  72.87462
_cell_volume       298.34343
_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 0.19192 0.25551 0.44307 1.00000
  Mn1 Mn 0.20272 0.25393 0.99069 1.00000
  Nb1 Nb 0.76841 0.73231 0.50920 1.00000
  P1 P 0.61164 0.48388 0.20664 1.00000
  P2 P 0.76185 0.12415 0.75372 1.00000
  P3 P 0.23972 0.87285 0.27217 1.00000
  P4 P 0.36824 0.50486 0.70934 1.00000
  O1 O 0.98592 0.80990 0.32523 1.00000
  O2 O 0.80109 0.95366 0.63994 1.00000
  O3 O 0.81287 0.42438 0.06765 1.00000
  O4 O 0.76218 0.49370 0.36820 1.00000
  O5 O 0.55618 0.63346 0.67844 1.00000
  O6 O 0.39128 0.90561 0.42583 1.00000
  O7 O 0.44351 0.70764 0.16930 1.00000
  O8 O 0.54223 0.29317 0.64463 1.00000
  O9 O 0.61458 0.10609 0.91078 1.00000
  O10 O 0.40335 0.37464 0.23718 1.00000
  O11 O 0.26805 0.50300 0.87993 1.00000
  O12 O 0.14362 0.54681 0.58102 1.00000
  O13 O 0.16180 0.05915 0.18412 1.00000
  O14 O 0.02435 0.18336 0.75282 1.00000
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