Navigation

HEAS Data Platform · Materials Science Database

BaCeAu4

Alexandria ALEX

Alex-ID: agm015578720 · Space group: Cmcm (#63)

Basic Information

Formula
BaCeAu4
Alex-ID
agm015578720
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
315.28
ų
Cell a
9.1744
Å
Cell b
9.1744
Å
Cell c
4.8532
Å
α angle
90.00
°
β angle
90.00
°
γ angle
129.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCeAu4
Ba
2.00 · 16.7%
Ce
2.00 · 16.7%
Au
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-0.6919
eV/atom
Corrected total energy
-50.2344
eV
Raw total energy
-50.2344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
18.9340
Total magnetisation
2.2882
μB

Additional Information

Prototype ID

ABC4_55_spg4

Decomposition

CeAu2 BaAu2

Computed at

2024-09-13 11:12:07.649658

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: agm015578720).

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 agm015578720
data_agm015578720
_cell_length_a     9.17440
_cell_length_b     9.17440
_cell_length_c     4.85325
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  129.48337
_cell_volume       315.28078
_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 0.88554 0.11446 0.75000 1.00000
  Ba2 Ba 0.11446 0.88554 0.25000 1.00000
  Ce1 Ce 0.36483 0.63517 0.75000 1.00000
  Ce2 Ce 0.63517 0.36483 0.25000 1.00000
  Au1 Au 0.65081 0.73461 0.25000 1.00000
  Au2 Au 0.51746 0.93686 0.25000 1.00000
  Au3 Au 0.73461 0.65081 0.75000 1.00000
  Au4 Au 0.93686 0.51746 0.75000 1.00000
  Au5 Au 0.34919 0.26539 0.75000 1.00000
  Au6 Au 0.26539 0.34919 0.25000 1.00000
  Au7 Au 0.48254 0.06314 0.75000 1.00000
  Au8 Au 0.06314 0.48254 0.25000 1.00000
Get direct link