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Ba2AlHAu

Alexandria ALEX

Alex-ID: agm007184766 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ba2AlHAu
Alex-ID
agm007184766
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
289.67
ų
Cell a
4.6737
Å
Cell b
6.7266
Å
Cell c
10.2059
Å
α angle
64.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2AlHAu
Ba
4.00 · 40.0%
Al
2.00 · 20.0%
H
2.00 · 20.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0967
eV/atom
Formation energy
-0.4560
eV/atom
Corrected total energy
-32.7759
eV
Raw total energy
-32.7759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3801
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1539_spg11

Decomposition

Ba7Al10 BaAlAu Ba2Au BaH2

Computed at

2024-03-16 07:28:34.579492

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: agm007184766).

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 agm007184766
data_agm007184766
_cell_length_a     4.67367
_cell_length_b     6.72660
_cell_length_c     10.20593
_cell_angle_alpha  64.53055
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       289.67067
_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 0.78161 0.44476 1.00000
  Ba2 Ba 0.25000 0.80535 0.91726 1.00000
  Ba3 Ba 0.75000 0.21839 0.55524 1.00000
  Ba4 Ba 0.75000 0.19465 0.08274 1.00000
  Al1 Al 0.75000 0.61716 0.21901 1.00000
  Al2 Al 0.25000 0.38284 0.78099 1.00000
  H1 H 0.75000 0.82340 0.03688 1.00000
  H2 H 0.25000 0.17660 0.96312 1.00000
  Au1 Au 0.75000 0.58077 0.73399 1.00000
  Au2 Au 0.25000 0.41923 0.26601 1.00000
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