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CaMg4In

Alexandria ALEX

Alex-ID: agm003748874 · Space group: Pmma (#51)

Basic Information

Formula
CaMg4In
Alex-ID
agm003748874
Elements
3
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
316.84
ų
Cell a
4.6079
Å
Cell b
7.9211
Å
Cell c
8.6806
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMg4In
Ca
2.00 · 16.7%
Mg
8.00 · 66.7%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0736
eV/atom
Formation energy
-0.0855
eV/atom
Corrected total energy
-23.3258
eV
Raw total energy
-23.3258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0936
eV
DOS at Fermi level
6.8462
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_6_spg51

Decomposition

CaMgIn Mg

Computed at

2022-04-18 16:08:29.244087

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: agm003748874).

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 agm003748874
data_agm003748874
_cell_length_a     4.60788
_cell_length_b     7.92112
_cell_length_c     8.68055
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       316.83641
_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 0.00000 0.62732 0.75000 1.00000
  Ca2 Ca 0.00000 0.37268 0.25000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mg3 Mg 0.50000 0.95313 0.75000 1.00000
  Mg4 Mg 0.50000 0.04687 0.25000 1.00000
  Mg5 Mg 0.50000 0.69012 0.04853 1.00000
  Mg6 Mg 0.50000 0.30988 0.95147 1.00000
  Mg7 Mg 0.50000 0.69012 0.45147 1.00000
  Mg8 Mg 0.50000 0.30988 0.54853 1.00000
  In1 In 0.00000 0.22928 0.75000 1.00000
  In2 In 0.00000 0.77072 0.25000 1.00000
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