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CsSc

Alexandria ALEX

Alex-ID: agm004456331 · Space group: Pmmn (#59)

Basic Information

Formula
CsSc
Alex-ID
agm004456331
Elements
2
Sites
12
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
624.97
ų
Cell a
3.7332
Å
Cell b
11.7789
Å
Cell c
14.2127
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSc
Cs
6.00 · 50.0%
Sc
6.00 · 50.0%

Energy & Stability

Energy above hull
0.5900
eV/atom
Formation energy
0.5900
eV/atom
Corrected total energy
-36.0481
eV
Raw total energy
-36.0481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
16.6622
Total magnetisation
-0.0034
μB

Additional Information

Prototype ID

AB_2435_spg59

Decomposition

Sc Cs

Computed at

2022-05-30 12:15:45.143679

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: agm004456331).

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 agm004456331
data_agm004456331
_cell_length_a     3.73319
_cell_length_b     11.77887
_cell_length_c     14.21269
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       624.97200
_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 0.00000 0.69846 0.83335 1.00000
  Cs2 Cs 0.50000 0.30154 0.66665 1.00000
  Cs3 Cs 0.50000 0.30154 0.33335 1.00000
  Cs4 Cs 0.00000 0.69846 0.16665 1.00000
  Cs5 Cs 0.00000 0.69839 0.50000 1.00000
  Cs6 Cs 0.50000 0.30161 0.00000 1.00000
  Sc1 Sc 0.00000 0.97612 0.66665 1.00000
  Sc2 Sc 0.50000 0.02388 0.83335 1.00000
  Sc3 Sc 0.50000 0.02388 0.16665 1.00000
  Sc4 Sc 0.00000 0.97612 0.33335 1.00000
  Sc5 Sc 0.00000 0.97608 0.00000 1.00000
  Sc6 Sc 0.50000 0.02392 0.50000 1.00000
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