Navigation

HEAS Data Platform · Materials Science Database

BaEuSb

Alexandria ALEX

Alex-ID: agm078939142 · Space group: I4/mmm (#139)

Basic Information

Formula
BaEuSb
Alex-ID
agm078939142
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
235.99
ų
Cell a
9.8463
Å
Cell b
9.8463
Å
Cell c
9.8463
Å
α angle
150.14
°
β angle
150.14
°
γ angle
42.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaEuSb
Ba
2.00 · 33.3%
Eu
2.00 · 33.3%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9184
eV/atom
Corrected total energy
-38.1494
eV
Raw total energy
-38.1494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
1.6820
Total magnetisation
14.4447
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

BaEuSb

Computed at

2025-01-10 03:50:21

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: agm078939142).

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 agm078939142
data_agm078939142
_cell_length_a     9.84626
_cell_length_b     9.84626
_cell_length_c     9.84626
_cell_angle_alpha  150.14255
_cell_angle_beta   150.14255
_cell_angle_gamma  42.73219
_cell_volume       235.99369
_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 0.32407 0.32407 0.00000 1.00000
  Ba2 Ba 0.67593 0.67593 0.00000 1.00000
  Eu1 Eu 0.50000 0.00000 0.50000 1.00000
  Eu2 Eu 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.12696 0.12696 0.00000 1.00000
  Sb2 Sb 0.87304 0.87304 0.00000 1.00000
Get direct link