Navigation

HEAS Data Platform · Materials Science Database

Ba2AcThSb4

Alexandria ALEX

Alex-ID: agm004863787 · Space group: P2/m (#10)

Basic Information

Formula
Ba2AcThSb4
Alex-ID
agm004863787
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
319.64
ų
Cell a
4.7801
Å
Cell b
8.5079
Å
Cell c
8.3071
Å
α angle
71.11
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2AcThSb4
Ba
2.00 · 25.0%
Ac
1.00 · 12.5%
Th
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0636
eV/atom
Formation energy
-0.9992
eV/atom
Corrected total energy
-39.8594
eV
Raw total energy
-39.8594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

BaSb BaThSb2 AcSb

Computed at

2022-07-19 15:55:30.958520

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: agm004863787).

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 agm004863787
data_agm004863787
_cell_length_a     4.78009
_cell_length_b     8.50786
_cell_length_c     8.30711
_cell_angle_alpha  71.10960
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       319.64089
_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 0.00000 0.00000 1.00000 1.00000
  Ba2 Ba 0.50000 0.00000 0.50000 1.00000
  Ac1 Ac 0.50000 0.50000 1.00000 1.00000
  Th1 Th 0.00000 0.49999 0.50000 1.00000
  Sb1 Sb 0.00000 0.72601 0.74506 1.00000
  Sb2 Sb 1.00000 0.27399 0.25494 1.00000
  Sb3 Sb 0.50000 0.71982 0.27187 1.00000
  Sb4 Sb 0.50000 0.28018 0.72813 1.00000
Get direct link