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Sc3Be4

Alexandria ALEX

Alex-ID: agm005487670 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc3Be4
Alex-ID
agm005487670
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
102.76
ų
Cell a
12.4945
Å
Cell b
12.4945
Å
Cell c
12.4945
Å
α angle
166.73
°
β angle
166.73
°
γ angle
18.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Be4
Sc
3.00 · 42.9%
Be
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2428
eV/atom
Formation energy
0.1001
eV/atom
Corrected total energy
-33.1990
eV
Raw total energy
-33.1990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1359
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

ScBe5 Sc

Computed at

2023-03-17 22:56:33.224122

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: agm005487670).

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 agm005487670
data_agm005487670
_cell_length_a     12.49449
_cell_length_b     12.49449
_cell_length_c     12.49449
_cell_angle_alpha  166.73038
_cell_angle_beta   166.73038
_cell_angle_gamma  18.80850
_cell_volume       102.75639
_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 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.69603 0.69603 0.00000 1.00000
  Sc3 Sc 0.30397 0.30397 0.00000 1.00000
  Be1 Be 0.88238 0.88238 0.00000 1.00000
  Be2 Be 0.11762 0.11762 0.00000 1.00000
  Be3 Be 0.57776 0.57776 0.00000 1.00000
  Be4 Be 0.42224 0.42224 0.00000 1.00000
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