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MnCrAs4

Alexandria ALEX

Alex-ID: agm005757402 · Space group: I4_1md (#109)

Basic Information

Formula
MnCrAs4
Alex-ID
agm005757402
Elements
3
Sites
12
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
213.05
ų
Cell a
6.6441
Å
Cell b
6.6441
Å
Cell c
6.6434
Å
α angle
102.31
°
β angle
102.31
°
γ angle
125.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCrAs4
Mn
2.00 · 16.7%
Cr
2.00 · 16.7%
As
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1268
eV/atom
Formation energy
-0.0430
eV/atom
Corrected total energy
-75.2979
eV
Raw total energy
-75.2979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
5.7608
Total magnetisation
0.6973
μB

Additional Information

Prototype ID

ABC4_1169_spg109

Decomposition

CrAs2 MnAs2

Computed at

2023-08-05 00:28:00.230893

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: agm005757402).

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 agm005757402
data_agm005757402
_cell_length_a     6.64408
_cell_length_b     6.64410
_cell_length_c     6.64336
_cell_angle_alpha  102.30544
_cell_angle_beta   102.30534
_cell_angle_gamma  125.01580
_cell_volume       213.05258
_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 0.74995 0.74995 0.00000 1.00000
  Mn2 Mn 0.49995 0.99995 0.50000 1.00000
  Cr1 Cr 0.24870 0.24870 1.00000 1.00000
  Cr2 Cr 0.99870 0.49870 0.50000 1.00000
  As1 As 0.25017 0.96581 0.71558 1.00000
  As2 As 0.75044 0.46684 0.71637 1.00000
  As3 As 0.71581 0.50017 0.21558 1.00000
  As4 As 0.21684 0.00044 0.21637 1.00000
  As5 As 0.28460 0.50024 0.78442 1.00000
  As6 As 0.78407 0.00047 0.78363 1.00000
  As7 As 0.75047 0.03407 0.28363 1.00000
  As8 As 0.25024 0.53460 0.28442 1.00000
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