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AcScSbTe

Alexandria ALEX

Alex-ID: agm005204080 · Space group: P4/nmm (#129)

Basic Information

Formula
AcScSbTe
Alex-ID
agm005204080
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
247.05
ų
Cell a
4.6252
Å
Cell b
4.6252
Å
Cell c
11.5486
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcScSbTe
Ac
2.00 · 25.0%
Sc
2.00 · 25.0%
Sb
2.00 · 25.0%
Te
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3029
eV/atom
Formation energy
-0.9476
eV/atom
Corrected total energy
-42.9887
eV
Raw total energy
-42.9887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
7.1759
Total magnetisation
1.0758
μB

Additional Information

Prototype ID

ABCD_62_spg129

Decomposition

Sc2SbTe Ac3Sb2Te Ac2Te3 Sc5Sb3

Computed at

2023-03-26 18:30:51.675285

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: agm005204080).

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 agm005204080
data_agm005204080
_cell_length_a     4.62516
_cell_length_b     4.62516
_cell_length_c     11.54861
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       247.04934
_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
  Ac1 Ac 0.00000 0.50000 0.78213 1.00000
  Ac2 Ac 0.50000 0.00000 0.21787 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.50000 0.00000 0.66916 1.00000
  Sb2 Sb 0.00000 0.50000 0.33084 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.00000 0.00000 0.00000 1.00000
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