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Mn3CuAs2

Alexandria ALEX

Alex-ID: agm005270941 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Mn3CuAs2
Alex-ID
agm005270941
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
328.90
ų
Cell a
3.5471
Å
Cell b
7.3494
Å
Cell c
12.6163
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3CuAs2
Mn
12.00 · 50.0%
Cu
4.00 · 16.7%
As
8.00 · 33.3%

Energy & Stability

Energy above hull
0.1200
eV/atom
Formation energy
-0.0584
eV/atom
Corrected total energy
-165.2725
eV
Raw total energy
-165.2725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
12.7075
Total magnetisation
30.9282
μB

Additional Information

Prototype ID

AB2C3_4475_spg62

Decomposition

Mn Cu MnAs

Computed at

2023-05-09 20:28:49.730534

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: agm005270941).

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 agm005270941
data_agm005270941
_cell_length_a     3.54713
_cell_length_b     7.34936
_cell_length_c     12.61633
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       328.89628
_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 0.25000 0.17996 0.80876 1.00000
  Mn2 Mn 0.25000 0.32004 0.30876 1.00000
  Mn3 Mn 0.75000 0.82004 0.19124 1.00000
  Mn4 Mn 0.75000 0.67996 0.69124 1.00000
  Mn5 Mn 0.25000 0.78579 0.84836 1.00000
  Mn6 Mn 0.25000 0.71421 0.34836 1.00000
  Mn7 Mn 0.75000 0.21421 0.15164 1.00000
  Mn8 Mn 0.75000 0.28579 0.65164 1.00000
  Mn9 Mn 0.75000 0.44485 0.89760 1.00000
  Mn10 Mn 0.75000 0.05515 0.39760 1.00000
  Mn11 Mn 0.25000 0.55515 0.10240 1.00000
  Mn12 Mn 0.25000 0.94485 0.60240 1.00000
  Cu1 Cu 0.75000 0.05562 0.94014 1.00000
  Cu2 Cu 0.75000 0.44438 0.44014 1.00000
  Cu3 Cu 0.25000 0.94438 0.05986 1.00000
  Cu4 Cu 0.25000 0.55562 0.55986 1.00000
  As1 As 0.75000 0.98504 0.74678 1.00000
  As2 As 0.75000 0.51496 0.24678 1.00000
  As3 As 0.25000 0.01496 0.25322 1.00000
  As4 As 0.25000 0.48504 0.75322 1.00000
  As5 As 0.25000 0.27330 0.00131 1.00000
  As6 As 0.25000 0.22670 0.50131 1.00000
  As7 As 0.75000 0.72670 0.99869 1.00000
  As8 As 0.75000 0.77330 0.49869 1.00000
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