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BaMg2InH

Alexandria ALEX

Alex-ID: agm005009268 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
BaMg2InH
Alex-ID
agm005009268
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
247.89
ų
Cell a
4.8812
Å
Cell b
6.7676
Å
Cell c
8.0454
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMg2InH
Ba
2.00 · 20.0%
Mg
4.00 · 40.0%
In
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
-0.2805
eV/atom
Corrected total energy
-25.0472
eV
Raw total energy
-25.0472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
1.2739
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1608_spg63

Decomposition

Ba2(Mg3In)3 Ba2MgH6 Ba(MgIn)2 BaH2

Computed at

2022-07-04 07:59:31.714095

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: agm005009268).

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 agm005009268
data_agm005009268
_cell_length_a     4.88124
_cell_length_b     6.76760
_cell_length_c     8.04542
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.13908
_cell_volume       247.89014
_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 0.43576 0.87151 0.75000 1.00000
  Ba2 Ba 0.56424 0.12849 0.25000 1.00000
  Mg1 Mg 0.16085 0.32169 0.94080 1.00000
  Mg2 Mg 0.83915 0.67831 0.05920 1.00000
  Mg3 Mg 0.16085 0.32169 0.55920 1.00000
  Mg4 Mg 0.83915 0.67831 0.44080 1.00000
  In1 In 0.71425 0.42849 0.75000 1.00000
  In2 In 0.28575 0.57151 0.25000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
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