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CaMnNi(P2O7)2

Alexandria ALEX

Alex-ID: agm011034073 · Space group: P1 (#1)

Basic Information

Formula
CaMnNi(P2O7)2
Alex-ID
agm011034073
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
268.37
ų
Cell a
4.8374
Å
Cell b
7.0543
Å
Cell c
8.1916
Å
α angle
88.67
°
β angle
88.74
°
γ angle
73.83
°

Composition

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

Energy & Stability

Energy above hull
0.0442
eV/atom
Formation energy
-2.5020
eV/atom
Corrected total energy
-160.5519
eV
Raw total energy
-146.8750
eV

Electronic Structure

Indirect band gap
0.7281
eV
Direct band gap
0.7742
eV
DOS at Fermi level
-0.1768
Total magnetisation
4.9461
μB

Additional Information

Prototype ID

ABCD4E14_1_spg1

Decomposition

CaMn2(P2O7)2 CaNi3(P2O7)2 CaNi(PO3)4 NiO8

Computed at

2024-04-08 19:27:42

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: agm011034073).

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 agm011034073
data_agm011034073
_cell_length_a     4.83738
_cell_length_b     7.05426
_cell_length_c     8.19159
_cell_angle_alpha  88.66676
_cell_angle_beta   88.73702
_cell_angle_gamma  73.83486
_cell_volume       268.37114
_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 0.19541 0.25966 0.93154 1.00000
  Mn1 Mn 0.20901 0.26558 0.50064 1.00000
  Ni1 Ni 0.76539 0.73850 0.01178 1.00000
  P1 P 0.36946 0.51131 0.20770 1.00000
  P2 P 0.23068 0.87735 0.76303 1.00000
  P3 P 0.76595 0.11232 0.27683 1.00000
  P4 P 0.61264 0.48930 0.68959 1.00000
  O1 O 0.04622 0.16916 0.31546 1.00000
  O2 O 0.13197 0.07211 0.66017 1.00000
  O3 O 0.13107 0.52964 0.08405 1.00000
  O4 O 0.27241 0.48807 0.38624 1.00000
  O5 O 0.39164 0.36307 0.69135 1.00000
  O6 O 0.58097 0.10178 0.43105 1.00000
  O7 O 0.57384 0.28828 0.15811 1.00000
  O8 O 0.44692 0.71533 0.64881 1.00000
  O9 O 0.39996 0.92310 0.90749 1.00000
  O10 O 0.53811 0.65882 0.19609 1.00000
  O11 O 0.73679 0.47242 0.86106 1.00000
  O12 O 0.83263 0.43538 0.55068 1.00000
  O13 O 0.84671 0.93866 0.16694 1.00000
  O14 O 0.97782 0.80327 0.81127 1.00000
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