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Mn8Al6As

Alexandria ALEX

Alex-ID: agm072139136 · Space group: P-1 (#2)

Basic Information

Formula
Mn8Al6As
Alex-ID
agm072139136
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
207.15
ų
Cell a
6.2549
Å
Cell b
6.5960
Å
Cell c
6.2986
Å
α angle
93.73
°
β angle
111.46
°
γ angle
116.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn8Al6As
Mn
8.00 · 53.3%
Al
6.00 · 40.0%
As
1.00 · 6.7%

Energy & Stability

Energy above hull
0.2307
eV/atom
Formation energy
-0.0506
eV/atom
Corrected total energy
-101.2377
eV
Raw total energy
-101.2377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
12.5345
Total magnetisation
4.0387
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

MnAl Mn2Al AlAs

Computed at

2024-10-05 04:45:18.402086

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: agm072139136).

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 agm072139136
data_agm072139136
_cell_length_a     6.25485
_cell_length_b     6.59596
_cell_length_c     6.29864
_cell_angle_alpha  93.72875
_cell_angle_beta   111.46227
_cell_angle_gamma  116.91521
_cell_volume       207.14751
_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 0.92920 0.20015 0.76187 1.00000
  Mn2 Mn 0.07080 0.79985 0.23813 1.00000
  Mn3 Mn 0.21004 0.63659 0.52357 1.00000
  Mn4 Mn 0.02542 0.15125 0.36817 1.00000
  Mn5 Mn 0.35168 0.39453 0.81571 1.00000
  Mn6 Mn 0.78996 0.36341 0.47643 1.00000
  Mn7 Mn 0.97458 0.84875 0.63183 1.00000
  Mn8 Mn 0.64832 0.60547 0.18429 1.00000
  Al1 Al 0.82575 0.35418 0.07768 1.00000
  Al2 Al 0.43753 0.09620 0.64310 1.00000
  Al3 Al 0.70885 0.85616 0.90773 1.00000
  Al4 Al 0.17425 0.64582 0.92232 1.00000
  Al5 Al 0.56247 0.90380 0.35690 1.00000
  Al6 Al 0.29115 0.14384 0.09227 1.00000
  As1 As 0.50000 0.50000 0.50000 1.00000
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