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BaMg3In

Alexandria ALEX

Alex-ID: agm005808889 · Space group: Imma (#74)

Basic Information

Formula
BaMg3In
Alex-ID
agm005808889
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
322.53
ų
Cell a
5.9860
Å
Cell b
10.4131
Å
Cell c
7.9272
Å
α angle
131.06
°
β angle
112.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMg3In
Ba
2.00 · 20.0%
Mg
6.00 · 60.0%
In
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1253
eV/atom
Formation energy
-0.0800
eV/atom
Corrected total energy
-19.7520
eV
Raw total energy
-19.7520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0597
eV
DOS at Fermi level
7.8741
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4934_spg74

Decomposition

Ba(MgIn)2 Ba2Mg17 BaMgIn

Computed at

2023-07-04 15:39:49.521035

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: agm005808889).

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 agm005808889
data_agm005808889
_cell_length_a     5.98604
_cell_length_b     10.41313
_cell_length_c     7.92716
_cell_angle_alpha  131.05637
_cell_angle_beta   112.18293
_cell_angle_gamma  90.00000
_cell_volume       322.53135
_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 0.25000 0.28122 0.50000 1.00000
  Ba2 Ba 0.75000 0.71878 0.50000 1.00000
  Mg1 Mg 0.74565 0.24565 0.99130 1.00000
  Mg2 Mg 0.24565 0.24565 0.99130 1.00000
  Mg3 Mg 0.75435 0.75435 0.00870 1.00000
  Mg4 Mg 0.25435 0.75435 0.00870 1.00000
  Mg5 Mg 0.25000 0.91745 0.50000 1.00000
  Mg6 Mg 0.75000 0.08255 0.50000 1.00000
  In1 In 0.00000 0.50000 0.00000 1.00000
  In2 In 0.50000 0.00000 0.00000 1.00000
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