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Ca4Mg4Fe3

Alexandria ALEX

Alex-ID: agm005508496 · Space group: P-43m (#215)

Basic Information

Formula
Ca4Mg4Fe3
Alex-ID
agm005508496
Elements
3
Sites
11
Space group
P-43m (#215)
Crystal system
cubic
Volume
289.79
ų
Cell a
6.6175
Å
Cell b
6.6175
Å
Cell c
6.6175
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Mg4Fe3
Ca
4.00 · 36.4%
Mg
4.00 · 36.4%
Fe
3.00 · 27.3%

Energy & Stability

Energy above hull
0.4481
eV/atom
Formation energy
0.3860
eV/atom
Corrected total energy
-35.5292
eV
Raw total energy
-35.5292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.2944
Total magnetisation
5.6885
μB

Additional Information

Prototype ID

A3B4C4_40_spg146

Decomposition

Ca CaMg2 Fe

Computed at

2023-03-15 10:30:20.942139

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: agm005508496).

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 agm005508496
data_agm005508496
_cell_length_a     6.61751
_cell_length_b     6.61751
_cell_length_c     6.61751
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       289.78963
_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 0.29546 0.29546 0.70454 1.00000
  Ca2 Ca 0.29546 0.70454 0.29546 1.00000
  Ca3 Ca 0.70454 0.29546 0.29546 1.00000
  Ca4 Ca 0.70454 0.70454 0.70454 1.00000
  Mg1 Mg 0.81726 0.81726 0.18274 1.00000
  Mg2 Mg 0.81726 0.18274 0.81726 1.00000
  Mg3 Mg 0.18274 0.81726 0.81726 1.00000
  Mg4 Mg 0.18274 0.18274 0.18274 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.00000 1.00000
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