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MnCrAs

Alexandria ALEX

Alex-ID: agm005695835 · Space group: Pnma (#62)

Basic Information

Formula
MnCrAs
Alex-ID
agm005695835
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
155.91
ų
Cell a
2.8703
Å
Cell b
6.3028
Å
Cell c
8.6184
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCrAs
Mn
4.00 · 33.3%
Cr
4.00 · 33.3%
As
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1548
eV/atom
Formation energy
-0.0274
eV/atom
Corrected total energy
-94.0990
eV
Raw total energy
-94.0990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5155
Total magnetisation
4.3612
μB

Additional Information

Prototype ID

ABC_9359_spg62

Decomposition

Cr5As4 MnCr15 MnAs

Computed at

2023-06-17 06:27:54.415509

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: agm005695835).

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 agm005695835
data_agm005695835
_cell_length_a     2.87029
_cell_length_b     6.30281
_cell_length_c     8.61841
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       155.91476
_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 0.75000 0.99174 0.38978 1.00000
  Mn2 Mn 0.25000 0.49174 0.11022 1.00000
  Mn3 Mn 0.75000 0.50826 0.88978 1.00000
  Mn4 Mn 0.25000 0.00826 0.61022 1.00000
  Cr1 Cr 0.75000 0.33117 0.58525 1.00000
  Cr2 Cr 0.75000 0.16883 0.08525 1.00000
  Cr3 Cr 0.25000 0.66883 0.41475 1.00000
  Cr4 Cr 0.25000 0.83117 0.91475 1.00000
  As1 As 0.75000 0.78665 0.15945 1.00000
  As2 As 0.25000 0.21335 0.84055 1.00000
  As3 As 0.75000 0.71335 0.65945 1.00000
  As4 As 0.25000 0.28665 0.34055 1.00000
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