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Ca2MnAl6

Alexandria ALEX

Alex-ID: agm097863768 · Space group: P4/mmm (#123)

Basic Information

Formula
Ca2MnAl6
Alex-ID
agm097863768
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
176.99
ų
Cell a
4.5067
Å
Cell b
4.5067
Å
Cell c
8.7144
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2MnAl6
Ca
2.00 · 22.2%
Mn
1.00 · 11.1%
Al
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1352
eV/atom
Formation energy
-0.1778
eV/atom
Corrected total energy
-37.2469
eV
Raw total energy
-37.2469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2733
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

MnAl Mn4Al11 CaAl2

Computed at

2025-04-06 16:37:54

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: agm097863768).

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 agm097863768
data_agm097863768
_cell_length_a     4.50670
_cell_length_b     4.50670
_cell_length_c     8.71439
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       176.99222
_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
  Ca1 Ca 0.50000 0.50000 0.75954 1.00000
  Ca2 Ca 0.50000 0.50000 0.24046 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.72264 1.00000
  Al2 Al 0.00000 0.00000 0.27736 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
  Al4 Al 0.50000 0.00000 0.50000 1.00000
  Al5 Al 0.00000 0.50000 0.00000 1.00000
  Al6 Al 0.00000 0.50000 0.50000 1.00000
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