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Ca4MnAl

Alexandria ALEX

Alex-ID: agm005484982 · Space group: F-43m (#216)

Basic Information

Formula
Ca4MnAl
Alex-ID
agm005484982
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
198.43
ų
Cell a
6.5470
Å
Cell b
6.5470
Å
Cell c
6.5470
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4MnAl
Ca
4.00 · 66.7%
Mn
1.00 · 16.7%
Al
1.00 · 16.7%

Energy & Stability

Energy above hull
0.7947
eV/atom
Formation energy
0.6852
eV/atom
Corrected total energy
-16.8118
eV
Raw total energy
-16.8118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6079
Total magnetisation
3.8242
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Mn2Al Ca8Al3 Ca

Computed at

2023-03-18 04:33:25.366190

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: agm005484982).

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 agm005484982
data_agm005484982
_cell_length_a     6.54695
_cell_length_b     6.54695
_cell_length_c     6.54695
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       198.42800
_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 0.87519 0.37494 0.37494 1.00000
  Ca2 Ca 0.37494 0.37494 0.87519 1.00000
  Ca3 Ca 0.37494 0.87519 0.37494 1.00000
  Ca4 Ca 0.37494 0.37494 0.37494 1.00000
  Mn1 Mn 0.75000 0.75000 0.75000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
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