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Ca7Mg2

Alexandria ALEX

Alex-ID: agm009778540 · Space group: C2/m (#12)

Basic Information

Formula
Ca7Mg2
Alex-ID
agm009778540
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.05
ų
Cell a
9.3488
Å
Cell b
9.3488
Å
Cell c
9.9890
Å
α angle
66.63
°
β angle
66.63
°
γ angle
24.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca7Mg2
Ca
7.00 · 77.8%
Mg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-0.0181
eV/atom
Corrected total energy
-17.3668
eV
Raw total energy
-17.3668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0457
eV
DOS at Fermi level
10.5764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_150_spg12

Decomposition

CaMg2 Ca

Computed at

2024-05-10 03:19:20.090940

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: agm009778540).

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 agm009778540
data_agm009778540
_cell_length_a     9.34884
_cell_length_b     9.34884
_cell_length_c     9.98900
_cell_angle_alpha  66.63427
_cell_angle_beta   66.63427
_cell_angle_gamma  24.99164
_cell_volume       337.04553
_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 0.65979 0.65979 0.04029 1.00000
  Ca2 Ca 0.34021 0.34021 0.95971 1.00000
  Ca3 Ca 0.76836 0.76836 0.32072 1.00000
  Ca4 Ca 0.23164 0.23164 0.67928 1.00000
  Ca5 Ca 0.00000 0.00000 0.00000 1.00000
  Ca6 Ca 0.55274 0.55274 0.63974 1.00000
  Ca7 Ca 0.44726 0.44726 0.36026 1.00000
  Mg1 Mg 0.89223 0.89223 0.66326 1.00000
  Mg2 Mg 0.10777 0.10777 0.33674 1.00000
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