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Ca5Mg

Alexandria ALEX

Alex-ID: agm033716636 · Space group: Cmmm (#65)

Basic Information

Formula
Ca5Mg
Alex-ID
agm033716636
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
231.35
ų
Cell a
9.5633
Å
Cell b
9.5633
Å
Cell c
4.2090
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Mg
Ca
5.00 · 83.3%
Mg
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
0.0067
eV/atom
Corrected total energy
-11.5647
eV
Raw total energy
-11.5647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
7.2460
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_4_spg12

Decomposition

CaMg2 Ca

Computed at

2025-04-13 16:41:44

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: agm033716636).

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 agm033716636
data_agm033716636
_cell_length_a     9.56328
_cell_length_b     9.56328
_cell_length_c     4.20896
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.05824
_cell_volume       231.34760
_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 0.32431 0.67569 0.50000 1.00000
  Ca2 Ca 0.67569 0.32431 0.50000 1.00000
  Ca3 Ca 0.85342 0.14658 0.00000 1.00000
  Ca4 Ca 0.50000 0.50000 0.00000 1.00000
  Ca5 Ca 0.14658 0.85342 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
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