Navigation

HEAS Data Platform · Materials Science Database

Cs2MnNiP2

Alexandria ALEX

Alex-ID: agm047180541 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Cs2MnNiP2
Alex-ID
agm047180541
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
365.98
ų
Cell a
12.7009
Å
Cell b
12.7009
Å
Cell c
12.7009
Å
α angle
155.09
°
β angle
154.87
°
γ angle
35.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2MnNiP2
Cs
4.00 · 33.3%
Mn
2.00 · 16.7%
Ni
2.00 · 16.7%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4522
eV/atom
Corrected total energy
-60.3989
eV
Raw total energy
-60.3989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
5.6147
Total magnetisation
0.8976
μB

Additional Information

Prototype ID

ABC2D2_33_spg72

Decomposition

Cs2MnNiP2

Computed at

2024-11-05 11:45:08.379517

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: agm047180541).

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 agm047180541
data_agm047180541
_cell_length_a     12.70090
_cell_length_b     12.70090
_cell_length_c     12.70090
_cell_angle_alpha  155.09135
_cell_angle_beta   154.87188
_cell_angle_gamma  35.67472
_cell_volume       365.98379
_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
  Cs1 Cs 0.36322 0.10925 0.74603 1.00000
  Cs2 Cs 0.63678 0.89075 0.25397 1.00000
  Cs3 Cs 0.13678 0.38281 0.24603 1.00000
  Cs4 Cs 0.86322 0.61719 0.75397 1.00000
  Mn1 Mn 0.25000 0.50000 0.75000 1.00000
  Mn2 Mn 0.75000 0.50000 0.25000 1.00000
  Ni1 Ni 0.25000 0.00000 0.25000 1.00000
  Ni2 Ni 0.75000 0.00000 0.75000 1.00000
  P1 P 0.45277 0.69239 0.23961 1.00000
  P2 P 0.95277 0.21316 0.26039 1.00000
  P3 P 0.04723 0.78684 0.73961 1.00000
  P4 P 0.54723 0.30761 0.76039 1.00000
Get direct link