Navigation

HEAS Data Platform · Materials Science Database

BaAlGeH4

Alexandria ALEX

Alex-ID: agm098318979 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
BaAlGeH4
Alex-ID
agm098318979
Elements
4
Sites
28
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
482.88
ų
Cell a
5.4301
Å
Cell b
10.1604
Å
Cell c
8.7537
Å
α angle
90.00
°
β angle
91.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAlGeH4
Ba
4.00 · 14.3%
Al
4.00 · 14.3%
Ge
4.00 · 14.3%
H
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0877
eV/atom
Formation energy
-0.3153
eV/atom
Corrected total energy
-101.8064
eV
Raw total energy
-101.8064
eV

Electronic Structure

Indirect band gap
1.6918
eV
Direct band gap
1.7441
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_1716_spg14

Decomposition

BaAlH5 BaAlGeH Ge

Computed at

2025-04-28 17:33:26

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: agm098318979).

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 agm098318979
data_agm098318979
_cell_length_a     5.43013
_cell_length_b     10.16036
_cell_length_c     8.75372
_cell_angle_alpha  90.00000
_cell_angle_beta   91.02071
_cell_angle_gamma  90.00000
_cell_volume       482.88364
_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 0.79955 0.43513 0.75261 1.00000
  Ba2 Ba 0.20028 0.06504 0.24807 1.00000
  Ba3 Ba 0.20028 0.93496 0.74807 1.00000
  Ba4 Ba 0.79955 0.56487 0.25261 1.00000
  Al1 Al 0.70832 0.02509 0.99462 1.00000
  Al2 Al 0.29151 0.47482 0.00609 1.00000
  Al3 Al 0.29151 0.52518 0.50609 1.00000
  Al4 Al 0.70832 0.97491 0.49462 1.00000
  Ge1 Ge 0.70088 0.25763 0.08970 1.00000
  Ge2 Ge 0.29901 0.24235 0.91064 1.00000
  Ge3 Ge 0.29901 0.75765 0.41064 1.00000
  Ge4 Ge 0.70088 0.74237 0.58970 1.00000
  H1 H 0.53828 0.43488 0.46933 1.00000
  H2 H 0.46147 0.06512 0.53148 1.00000
  H3 H 0.46147 0.93488 0.03148 1.00000
  H4 H 0.53828 0.56512 0.96933 1.00000
  H5 H 0.04367 0.57014 0.96631 1.00000
  H6 H 0.95618 0.92980 0.03449 1.00000
  H7 H 0.95618 0.07020 0.53449 1.00000
  H8 H 0.04367 0.42986 0.46631 1.00000
  H9 H 0.45517 0.25304 0.75638 1.00000
  H10 H 0.54493 0.24706 0.24407 1.00000
  H11 H 0.54493 0.75294 0.74407 1.00000
  H12 H 0.45517 0.74696 0.25638 1.00000
  H13 H 0.71826 0.02136 0.80511 1.00000
  H14 H 0.28158 0.47840 0.19560 1.00000
  H15 H 0.28158 0.52160 0.69560 1.00000
  H16 H 0.71826 0.97864 0.30511 1.00000
Get direct link