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MnAl3Os4

Alexandria ALEX

Alex-ID: agm033366099 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
MnAl3Os4
Alex-ID
agm033366099
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
108.65
ų
Cell a
4.2450
Å
Cell b
4.2450
Å
Cell c
6.0297
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAl3Os4
Mn
1.00 · 12.5%
Al
3.00 · 37.5%
Os
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-0.3280
eV/atom
Corrected total energy
-67.9490
eV
Raw total energy
-67.9490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
4.4260
Total magnetisation
1.9928
μB

Additional Information

Prototype ID

AB3C4_452_spg65

Decomposition

MnAlOs2 MnOs3 Al2Os

Computed at

2024-12-30 20:36:31

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: agm033366099).

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 agm033366099
data_agm033366099
_cell_length_a     4.24497
_cell_length_b     4.24497
_cell_length_c     6.02966
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       108.65334
_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 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Al3 Al 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.00000 0.25301 1.00000
  Os2 Os 0.50000 0.00000 0.74699 1.00000
  Os3 Os 0.00000 0.50000 0.25301 1.00000
  Os4 Os 0.00000 0.50000 0.74699 1.00000
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