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CaMnAl

Alexandria ALEX

Alex-ID: agm013375615 · Space group: P2_13 (#198)

Basic Information

Formula
CaMnAl
Alex-ID
agm013375615
Elements
3
Sites
12
Space group
P2_13 (#198)
Crystal system
cubic
Volume
298.77
ų
Cell a
6.6852
Å
Cell b
6.6852
Å
Cell c
6.6852
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMnAl
Ca
4.00 · 33.3%
Mn
4.00 · 33.3%
Al
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4499
eV/atom
Formation energy
0.2351
eV/atom
Corrected total energy
-56.8480
eV
Raw total energy
-56.8480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
8.6091
Total magnetisation
14.2926
μB

Additional Information

Prototype ID

ABC_14_spg198

Decomposition

Mn2Al Ca8Al3 CaAl2

Computed at

2024-06-24 11:53:56.943831

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: agm013375615).

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 agm013375615
data_agm013375615
_cell_length_a     6.68519
_cell_length_b     6.68519
_cell_length_c     6.68519
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       298.77302
_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 0.12537 0.12537 0.12537 1.00000
  Ca2 Ca 0.62537 0.37463 0.87463 1.00000
  Ca3 Ca 0.37463 0.87463 0.62537 1.00000
  Ca4 Ca 0.87463 0.62537 0.37463 1.00000
  Mn1 Mn 0.42073 0.42073 0.42073 1.00000
  Mn2 Mn 0.07927 0.57927 0.92073 1.00000
  Mn3 Mn 0.92073 0.07927 0.57927 1.00000
  Mn4 Mn 0.57927 0.92073 0.07927 1.00000
  Al1 Al 0.32189 0.67811 0.17811 1.00000
  Al2 Al 0.17811 0.32189 0.67811 1.00000
  Al3 Al 0.67811 0.17811 0.32189 1.00000
  Al4 Al 0.82189 0.82189 0.82189 1.00000
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