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Ca5Mg2

Alexandria ALEX

Alex-ID: agm007804728 · Space group: Ibam (#72)

Basic Information

Formula
Ca5Mg2
Alex-ID
agm007804728
Elements
2
Sites
14
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
511.58
ų
Cell a
9.9908
Å
Cell b
9.9908
Å
Cell c
9.9908
Å
α angle
137.49
°
β angle
129.43
°
γ angle
68.14
°

Composition

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

Energy & Stability

Energy above hull
0.0414
eV/atom
Formation energy
-0.0075
eV/atom
Corrected total energy
-26.5034
eV
Raw total energy
-26.5034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
15.2664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_514_spg15

Decomposition

CaMg2 Ca

Computed at

2024-05-10 02:46:40.819273

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: agm007804728).

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 agm007804728
data_agm007804728
_cell_length_a     9.99084
_cell_length_b     9.99084
_cell_length_c     9.99084
_cell_angle_alpha  137.49246
_cell_angle_beta   129.43481
_cell_angle_gamma  68.13702
_cell_volume       511.57566
_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 0.24267 0.08588 0.15679 1.00000
  Ca2 Ca 0.75733 0.91412 0.84321 1.00000
  Ca3 Ca 0.92909 0.58588 0.34321 1.00000
  Ca4 Ca 0.07091 0.41412 0.65679 1.00000
  Ca5 Ca 0.72907 0.47907 0.75000 1.00000
  Ca6 Ca 0.27093 0.02093 0.75000 1.00000
  Ca7 Ca 0.27093 0.52093 0.25000 1.00000
  Ca8 Ca 0.72907 0.97907 0.25000 1.00000
  Ca9 Ca 0.50000 0.75000 0.25000 1.00000
  Ca10 Ca 0.50000 0.25000 0.75000 1.00000
  Mg1 Mg 0.64364 0.37650 0.26714 1.00000
  Mg2 Mg 0.35636 0.62350 0.73286 1.00000
  Mg3 Mg 0.10936 0.87650 0.23286 1.00000
  Mg4 Mg 0.89064 0.12350 0.76714 1.00000
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