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Ca6Mg5Ga

Alexandria ALEX

Alex-ID: agm006100830 · Space group: Immm (#71)

Basic Information

Formula
Ca6Mg5Ga
Alex-ID
agm006100830
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
357.75
ų
Cell a
5.4937
Å
Cell b
9.5588
Å
Cell c
9.5588
Å
α angle
119.65
°
β angle
106.72
°
γ angle
106.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6Mg5Ga
Ca
6.00 · 50.0%
Mg
5.00 · 41.7%
Ga
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
-0.1464
eV/atom
Corrected total energy
-24.7710
eV
Raw total energy
-24.7710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Ca28Ga11 CaMg2 Ca

Computed at

2023-08-31 10:17:11.426350

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: agm006100830).

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 agm006100830
data_agm006100830
_cell_length_a     5.49371
_cell_length_b     9.55875
_cell_length_c     9.55876
_cell_angle_alpha  119.64779
_cell_angle_beta   106.71757
_cell_angle_gamma  106.71756
_cell_volume       357.75056
_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 0.23992 0.08026 0.39952 1.00000
  Ca2 Ca 0.76008 0.60048 0.91974 1.00000
  Ca3 Ca 0.73198 0.23199 0.23199 1.00000
  Ca4 Ca 0.26802 0.76801 0.76801 1.00000
  Ca5 Ca 0.23992 0.39952 0.08026 1.00000
  Ca6 Ca 0.76008 0.91974 0.60048 1.00000
  Mg1 Mg 0.50000 0.17743 0.82257 1.00000
  Mg2 Mg 0.00000 0.33445 0.66555 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  Mg4 Mg 1.00000 0.66555 0.33445 1.00000
  Mg5 Mg 0.50000 0.82257 0.17743 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
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