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BaMgIn

Alexandria ALEX

Alex-ID: agm069939129 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
BaMgIn
Alex-ID
agm069939129
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
204.33
ų
Cell a
6.7434
Å
Cell b
6.7434
Å
Cell c
5.3344
Å
α angle
66.64
°
β angle
113.36
°
γ angle
100.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMgIn
Ba
2.00 · 33.3%
Mg
2.00 · 33.3%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
-0.3000
eV/atom
Corrected total energy
-14.3743
eV
Raw total energy
-14.3743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
3.7556
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC_2315_spg44

Decomposition

BaMgIn

Computed at

2025-04-16 19:58:19

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: agm069939129).

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 agm069939129
data_agm069939129
_cell_length_a     6.74345
_cell_length_b     6.74345
_cell_length_c     5.33442
_cell_angle_alpha  66.64371
_cell_angle_beta   113.35629
_cell_angle_gamma  100.76591
_cell_volume       204.32549
_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
  Ba1 Ba 0.36149 0.63851 0.09220 1.00000
  Ba2 Ba 0.77620 0.22380 0.00545 1.00000
  Mg1 Mg 0.35438 0.03960 0.38749 1.00000
  Mg2 Mg 0.96040 0.64562 0.38749 1.00000
  In1 In 0.17433 0.19970 0.71661 1.00000
  In2 In 0.80030 0.82567 0.71661 1.00000
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