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MnCrP

Alexandria ALEX

Alex-ID: agm005661847 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
MnCrP
Alex-ID
agm005661847
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
103.31
ų
Cell a
3.4886
Å
Cell b
5.8476
Å
Cell c
5.8477
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCrP
Mn
3.00 · 33.3%
Cr
3.00 · 33.3%
P
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-0.4820
eV/atom
Corrected total energy
-76.9464
eV
Raw total energy
-76.9464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.5453
Total magnetisation
5.5653
μB

Additional Information

Prototype ID

ABC_7463_spg189

Decomposition

Cr5P4 Cr3P Mn5Cr3P4

Computed at

2023-06-18 05:59:00.526044

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: agm005661847).

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 agm005661847
data_agm005661847
_cell_length_a     3.48864
_cell_length_b     5.84760
_cell_length_c     5.84768
_cell_angle_alpha  119.99950
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       103.31195
_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
  Mn1 Mn 0.00000 0.75039 0.75039 1.00000
  Mn2 Mn 0.00000 1.00000 0.24961 1.00000
  Mn3 Mn 0.00000 0.24961 1.00000 1.00000
  Cr1 Cr 0.50000 0.41297 0.41296 1.00000
  Cr2 Cr 0.50000 0.00001 0.58704 1.00000
  Cr3 Cr 0.50000 0.58702 0.00000 1.00000
  P1 P 0.00000 0.33333 0.66666 1.00000
  P2 P 0.00000 0.66666 0.33334 1.00000
  P3 P 0.50000 0.99999 0.00000 1.00000
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