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CsZr2Al

Alexandria ALEX

Alex-ID: agm002790708 · Space group: I-42d (#122)

Basic Information

Formula
CsZr2Al
Alex-ID
agm002790708
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
254.24
ų
Cell a
4.9153
Å
Cell b
4.9153
Å
Cell c
11.0824
Å
α angle
77.19
°
β angle
77.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsZr2Al
Cs
2.00 · 25.0%
Al
2.00 · 25.0%
Zr
4.00 · 50.0%

Energy & Stability

Energy above hull
1.3465
eV/atom
Formation energy
1.0678
eV/atom
Corrected total energy
-34.8538
eV
Raw total energy
-34.8538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0377
eV
DOS at Fermi level
5.1469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Zr3Al Zr4Al3 Cs

Computed at

2016-11-09 03:17:13

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: agm002790708).

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 agm002790708
data_agm002790708
_cell_length_a     4.91526
_cell_length_b     4.91526
_cell_length_c     11.08244
_cell_angle_alpha  77.18764
_cell_angle_beta   77.18764
_cell_angle_gamma  90.00000
_cell_volume       254.24112
_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 0.00000 0.00000 1.00000
  Cs2 Cs 0.75000 0.25000 0.50000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.25000 0.75000 0.50000 1.00000
  Zr1 Zr 0.24758 0.12500 0.25000 1.00000
  Zr2 Zr 0.50242 0.62500 0.25000 1.00000
  Zr3 Zr 0.37500 0.75242 0.75000 1.00000
  Zr4 Zr 0.87500 0.49758 0.75000 1.00000
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