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MnAgAs4

Alexandria ALEX

Alex-ID: agm005437055 · Space group: F-43m (#216)

Basic Information

Formula
MnAgAs4
Alex-ID
agm005437055
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
120.23
ų
Cell a
5.5400
Å
Cell b
5.5400
Å
Cell c
5.5400
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAgAs4
Mn
1.00 · 16.7%
Ag
1.00 · 16.7%
As
4.00 · 66.7%

Energy & Stability

Energy above hull
0.6035
eV/atom
Formation energy
0.5018
eV/atom
Corrected total energy
-27.6080
eV
Raw total energy
-27.6080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3956
Total magnetisation
4.6439
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

MnAs2 As Ag

Computed at

2023-03-21 13:49:56.701024

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: agm005437055).

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 agm005437055
data_agm005437055
_cell_length_a     5.54001
_cell_length_b     5.54001
_cell_length_c     5.54001
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       120.23130
_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 0.75000 0.75000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  As1 As 0.87521 0.37493 0.37493 1.00000
  As2 As 0.37493 0.37493 0.87521 1.00000
  As3 As 0.37493 0.87521 0.37493 1.00000
  As4 As 0.37493 0.37493 0.37493 1.00000
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