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CsZr2ScAl

Alexandria ALEX

Alex-ID: agm001577458 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CsZr2ScAl
Alex-ID
agm001577458
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
152.30
ų
Cell a
5.3460
Å
Cell b
5.3289
Å
Cell c
5.3460
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsZr2ScAl
Cs
1.00 · 20.0%
Sc
1.00 · 20.0%
Al
1.00 · 20.0%
Zr
2.00 · 40.0%

Energy & Stability

Energy above hull
1.1173
eV/atom
Formation energy
0.8884
eV/atom
Corrected total energy
-23.5880
eV
Raw total energy
-23.5880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0807
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

Zr5ScAl2 Sc3Al Cs

Computed at

2016-11-22 22:21:49

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: agm001577458).

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 agm001577458
data_agm001577458
_cell_length_a     5.34600
_cell_length_b     5.32885
_cell_length_c     5.34600
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       152.29699
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Zr2 Zr 0.50000 0.00000 0.00000 1.00000
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