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Ca2MnNi2(PO)2

Alexandria ALEX

Alex-ID: agm010691092 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2MnNi2(PO)2
Alex-ID
agm010691092
Elements
5
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
127.66
ų
Cell a
8.4626
Å
Cell b
8.4626
Å
Cell c
8.4626
Å
α angle
152.65
°
β angle
152.65
°
γ angle
39.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2MnNi2(PO)2
Ca
2.00 · 22.2%
Mn
1.00 · 11.1%
Ni
2.00 · 22.2%
P
2.00 · 22.2%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.7308
eV/atom
Formation energy
-1.0482
eV/atom
Corrected total energy
-54.9113
eV
Raw total energy
-47.4979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
3.7116
Total magnetisation
4.3748
μB

Additional Information

Prototype ID

AB2C2D2E2_0_spg139

Decomposition

MnNiP Ca4P2O9 CaNi5P3 MnP CaO

Computed at

2024-03-17 19:57:42.528385

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: agm010691092).

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 agm010691092
data_agm010691092
_cell_length_a     8.46264
_cell_length_b     8.46264
_cell_length_c     8.46264
_cell_angle_alpha  152.65418
_cell_angle_beta   152.65418
_cell_angle_gamma  39.05874
_cell_volume       127.66228
_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 0.40251 0.40251 0.00000 1.00000
  Ca2 Ca 0.59749 0.59749 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.75000 0.25000 0.50000 1.00000
  Ni2 Ni 0.25000 0.75000 0.50000 1.00000
  P1 P 0.81404 0.81404 0.00000 1.00000
  P2 P 0.18596 0.18596 0.00000 1.00000
  O1 O 0.50000 0.00000 0.50000 1.00000
  O2 O 0.00000 0.50000 0.50000 1.00000
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