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CsMgSc3

Alexandria ALEX

Alex-ID: agm002519082 · Space group: Pm-3m (#221)

Basic Information

Formula
CsMgSc3
Alex-ID
agm002519082
Elements
3
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
175.58
ų
Cell a
5.5996
Å
Cell b
5.5996
Å
Cell c
5.5996
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMgSc3
Cs
1.00 · 20.0%
Sc
3.00 · 60.0%
Mg
1.00 · 20.0%

Energy & Stability

Energy above hull
0.8920
eV/atom
Formation energy
0.8708
eV/atom
Corrected total energy
-17.0916
eV
Raw total energy
-17.0916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8730
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_0_spg221

Decomposition

MgSc2 Cs Sc

Computed at

2015-11-22 16:18:44

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: agm002519082).

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 agm002519082
data_agm002519082
_cell_length_a     5.59961
_cell_length_b     5.59961
_cell_length_c     5.59961
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.57964
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Sc3 Sc 0.50000 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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