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ScAgSb2

Alexandria ALEX

Alex-ID: agm005740451 · Space group: Cmce (#64)

Basic Information

Formula
ScAgSb2
Alex-ID
agm005740451
Elements
3
Sites
16
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
395.62
ų
Cell a
5.7848
Å
Cell b
5.7917
Å
Cell c
11.8084
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScAgSb2
Sc
4.00 · 25.0%
Ag
4.00 · 25.0%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1536
eV/atom
Formation energy
-0.3171
eV/atom
Corrected total energy
-74.7842
eV
Raw total energy
-74.7842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0332
eV
DOS at Fermi level
6.9310
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9253_spg129

Decomposition

Sb Ag ScSb

Computed at

2023-07-13 12:00:08.317917

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: agm005740451).

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 agm005740451
data_agm005740451
_cell_length_a     5.78484
_cell_length_b     5.79167
_cell_length_c     11.80835
_cell_angle_alpha  90.00006
_cell_angle_beta   89.99992
_cell_angle_gamma  89.81900
_cell_volume       395.62354
_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
  Sc1 Sc 0.25263 0.74799 0.54408 1.00000
  Sc2 Sc 0.75263 0.24799 0.95592 1.00000
  Sc3 Sc 0.74737 0.25201 0.45592 1.00000
  Sc4 Sc 0.24737 0.75201 0.04408 1.00000
  Ag1 Ag 0.24361 0.25506 0.75081 1.00000
  Ag2 Ag 0.74361 0.75506 0.74919 1.00000
  Ag3 Ag 0.75639 0.74494 0.24919 1.00000
  Ag4 Ag 0.25639 0.24494 0.25081 1.00000
  Sb1 Sb 0.24789 0.24843 0.50058 1.00000
  Sb2 Sb 0.74789 0.74843 0.99942 1.00000
  Sb3 Sb 0.75211 0.75157 0.49942 1.00000
  Sb4 Sb 0.25211 0.25157 0.00058 1.00000
  Sb5 Sb 0.24399 0.75477 0.78954 1.00000
  Sb6 Sb 0.74399 0.25477 0.71046 1.00000
  Sb7 Sb 0.75601 0.24523 0.21046 1.00000
  Sb8 Sb 0.25601 0.74523 0.28954 1.00000
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