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BaMgFe3

Alexandria ALEX

Alex-ID: agm002285657 · Space group: I-4m2 (#119)

Basic Information

Formula
BaMgFe3
Alex-ID
agm002285657
Elements
3
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
101.15
ų
Cell a
4.2706
Å
Cell b
4.2710
Å
Cell c
6.3167
Å
α angle
109.80
°
β angle
109.80
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMgFe3
Mg
1.00 · 20.0%
Ba
1.00 · 20.0%
Fe
3.00 · 60.0%

Energy & Stability

Energy above hull
0.6423
eV/atom
Formation energy
0.6160
eV/atom
Corrected total energy
-25.8256
eV
Raw total energy
-25.8256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.9995
Total magnetisation
7.1503
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

Ba BaMg2 Fe

Computed at

2018-08-28 16:50:06

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: agm002285657).

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 agm002285657
data_agm002285657
_cell_length_a     4.27055
_cell_length_b     4.27099
_cell_length_c     6.31673
_cell_angle_alpha  109.80135
_cell_angle_beta   109.79848
_cell_angle_gamma  89.95258
_cell_volume       101.14599
_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
  Mg1 Mg 0.25006 0.74985 0.49996 1.00000
  Ba1 Ba 0.99993 0.00004 0.00001 1.00000
  Fe1 Fe 0.38865 0.38893 0.77793 1.00000
  Fe2 Fe 0.61103 0.61132 0.22211 1.00000
  Fe3 Fe 0.75014 0.24981 0.49999 1.00000
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