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Sc2Be2Sb

Alexandria ALEX

Alex-ID: agm002961663 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sc2Be2Sb
Alex-ID
agm002961663
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
168.54
ų
Cell a
6.4527
Å
Cell b
6.4527
Å
Cell c
4.0478
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Be2Sb
Sc
4.00 · 40.0%
Sb
2.00 · 20.0%
Be
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1859
eV/atom
Formation energy
-0.3672
eV/atom
Corrected total energy
-52.1478
eV
Raw total energy
-52.1478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
6.0507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Sc2Be17 ScBe5 Sc5Sb3

Computed at

2016-12-02 01:45:25

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: agm002961663).

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 agm002961663
data_agm002961663
_cell_length_a     6.45274
_cell_length_b     6.45274
_cell_length_c     4.04776
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       168.54033
_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 0.16685 0.66685 0.50000 1.00000
  Sc2 Sc 0.66685 0.83315 0.50000 1.00000
  Sc3 Sc 0.83315 0.33315 0.50000 1.00000
  Sc4 Sc 0.33315 0.16685 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.50000 0.50000 0.00000 1.00000
  Be1 Be 0.38430 0.88430 0.00000 1.00000
  Be2 Be 0.88430 0.61570 0.00000 1.00000
  Be3 Be 0.61570 0.11570 0.00000 1.00000
  Be4 Be 0.11570 0.38430 0.00000 1.00000
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