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Ca8Mg4Fe

Alexandria ALEX

Alex-ID: agm097626192 · Space group: P1 (#1)

Basic Information

Formula
Ca8Mg4Fe
Alex-ID
agm097626192
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
437.17
ų
Cell a
3.8986
Å
Cell b
11.7780
Å
Cell c
10.6328
Å
α angle
63.56
°
β angle
89.72
°
γ angle
89.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8Mg4Fe
Ca
8.00 · 61.5%
Mg
4.00 · 30.8%
Fe
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1623
eV/atom
Formation energy
0.1097
eV/atom
Corrected total energy
-29.4312
eV
Raw total energy
-29.4312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
13.1994
Total magnetisation
1.9066
μB

Additional Information

Prototype ID

AB4C8_1504_spg8

Decomposition

Ca CaMg2 Fe

Computed at

2025-06-16 15:47:39

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: agm097626192).

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 agm097626192
data_agm097626192
_cell_length_a     3.89859
_cell_length_b     11.77804
_cell_length_c     10.63277
_cell_angle_alpha  63.56250
_cell_angle_beta   89.71654
_cell_angle_gamma  89.84977
_cell_volume       437.16878
_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 0.80437 0.15895 0.13071 1.00000
  Ca2 Ca 0.82309 0.62107 0.23645 1.00000
  Ca3 Ca 0.80922 0.66311 0.62418 1.00000
  Ca4 Ca 0.80947 0.17998 0.70280 1.00000
  Ca5 Ca 0.30794 0.87433 0.30378 1.00000
  Ca6 Ca 0.30521 0.30295 0.32482 1.00000
  Ca7 Ca 0.30234 0.37152 0.85268 1.00000
  Ca8 Ca 0.30645 0.82276 0.82804 1.00000
  Mg1 Mg 0.80644 0.92410 0.01964 1.00000
  Mg2 Mg 0.79510 0.51535 0.99988 1.00000
  Mg3 Mg 0.31813 0.47456 0.51498 1.00000
  Mg4 Mg 0.80548 0.99897 0.50300 1.00000
  Fe1 Fe 0.30676 0.09238 0.95901 1.00000
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