Navigation

HEAS Data Platform · Materials Science Database

Sc2BeCl

Alexandria ALEX

Alex-ID: agm003979482 · Space group: Imm2 (#44)

Basic Information

Formula
Sc2BeCl
Alex-ID
agm003979482
Elements
3
Sites
4
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
76.70
ų
Cell a
7.3085
Å
Cell b
7.3085
Å
Cell c
7.3085
Å
α angle
154.51
°
β angle
152.79
°
γ angle
37.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2BeCl
Sc
2.00 · 50.0%
Be
1.00 · 25.0%
Cl
1.00 · 25.0%

Energy & Stability

Energy above hull
0.3893
eV/atom
Formation energy
-0.5508
eV/atom
Corrected total energy
-19.8465
eV
Raw total energy
-19.8465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
2.9516
Total magnetisation
0.5747
μB

Additional Information

Prototype ID

ABC2_41_spg44

Decomposition

Sc2Cl3 ScBe5 Sc

Computed at

2022-09-25 11:09:43

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: agm003979482).

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 agm003979482
data_agm003979482
_cell_length_a     7.30850
_cell_length_b     7.30850
_cell_length_c     7.30850
_cell_angle_alpha  154.50606
_cell_angle_beta   152.79485
_cell_angle_gamma  37.62664
_cell_volume       76.70186
_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 0.03261 0.03261 1.00000 1.00000
  Sc2 Sc 0.81224 0.31224 0.50000 1.00000
  Be1 Be 0.45137 0.45137 0.00000 1.00000
  Cl1 Cl 0.20378 0.70378 0.50000 1.00000
Get direct link