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MnCrC

Alexandria ALEX

Alex-ID: agm003604239 · Space group: C2/m (#12)

Basic Information

Formula
MnCrC
Alex-ID
agm003604239
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
56.80
ų
Cell a
2.7602
Å
Cell b
4.7782
Å
Cell c
4.5936
Å
α angle
100.10
°
β angle
107.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCrC
Mn
2.00 · 33.3%
Cr
2.00 · 33.3%
C
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1080
eV/atom
Formation energy
0.0066
eV/atom
Corrected total energy
-55.9938
eV
Raw total energy
-55.9938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
5.6935
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC_323_spg12

Decomposition

Mn21(CrC3)2 Cr3C2 C

Computed at

2022-03-06 10:52:27.189507

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: agm003604239).

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 agm003604239
data_agm003604239
_cell_length_a     2.76019
_cell_length_b     4.77824
_cell_length_c     4.59359
_cell_angle_alpha  100.09860
_cell_angle_beta   107.48402
_cell_angle_gamma  90.00000
_cell_volume       56.80051
_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 0.61984 0.87319 0.23968 1.00000
  Mn2 Mn 0.38016 0.12681 0.76032 1.00000
  Cr1 Cr 0.88069 0.63093 0.76138 1.00000
  Cr2 Cr 0.11931 0.36907 0.23862 1.00000
  C1 C 0.24768 0.75168 0.49536 1.00000
  C2 C 0.75232 0.24832 0.50464 1.00000
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