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Ca5Mg2

Alexandria ALEX

Alex-ID: agm003288641 · Space group: R-3m (#166)

Basic Information

Formula
Ca5Mg2
Alex-ID
agm003288641
Elements
2
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
498.81
ų
Cell a
5.8537
Å
Cell b
10.1404
Å
Cell c
9.0695
Å
α angle
101.14
°
β angle
108.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Mg2
Ca
10.00 · 71.4%
Mg
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-0.0199
eV/atom
Corrected total energy
-26.6769
eV
Raw total energy
-26.6769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
14.0420
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_162_spg166

Decomposition

CaMg2 Ca

Computed at

2022-01-15 20:26:04.357133

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: agm003288641).

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 agm003288641
data_agm003288641
_cell_length_a     5.85366
_cell_length_b     10.14039
_cell_length_c     9.06947
_cell_angle_alpha  101.14437
_cell_angle_beta   108.82704
_cell_angle_gamma  90.00000
_cell_volume       498.80801
_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 0.37577 0.45830 0.25089 1.00000
  Ca2 Ca 0.12488 0.04170 0.74911 1.00000
  Ca3 Ca 0.03134 0.67734 0.56368 1.00000
  Ca4 Ca 0.46766 0.82266 0.43632 1.00000
  Ca5 Ca 0.96866 0.32266 0.43632 1.00000
  Ca6 Ca 0.53234 0.17734 0.56368 1.00000
  Ca7 Ca 0.87512 0.95830 0.25089 1.00000
  Ca8 Ca 0.62423 0.54170 0.74911 1.00000
  Ca9 Ca 0.74998 0.25000 1.00000 1.00000
  Ca10 Ca 0.25002 0.75000 0.00000 1.00000
  Mg1 Mg 0.16853 0.38955 0.83758 1.00000
  Mg2 Mg 0.33095 0.11045 0.16242 1.00000
  Mg3 Mg 0.83147 0.61045 0.16242 1.00000
  Mg4 Mg 0.66905 0.88955 0.83758 1.00000
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