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Ce3ZrAl2

Alexandria ALEX

Alex-ID: agm020091309 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Ce3ZrAl2
Alex-ID
agm020091309
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
283.06
ų
Cell a
4.4406
Å
Cell b
6.4978
Å
Cell c
9.8099
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3ZrAl2
Ce
6.00 · 50.0%
Zr
2.00 · 16.7%
Al
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0896
eV/atom
Formation energy
-0.1881
eV/atom
Corrected total energy
-69.9389
eV
Raw total energy
-69.9389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
25.0937
Total magnetisation
1.2177
μB

Additional Information

Prototype ID

AB2C3_2076_spg26

Decomposition

Zr4Al3 Ce CeAl2

Computed at

2025-04-13 12:52:54

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: agm020091309).

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 agm020091309
data_agm020091309
_cell_length_a     4.44058
_cell_length_b     6.49782
_cell_length_c     9.80990
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.05601
_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
  Ce1 Ce 0.00000 0.38492 0.53833 1.00000
  Ce2 Ce 0.00000 0.88492 0.46167 1.00000
  Ce3 Ce 0.50000 0.68502 0.33009 1.00000
  Ce4 Ce 0.50000 0.18502 0.66991 1.00000
  Ce5 Ce 0.00000 0.40900 0.17172 1.00000
  Ce6 Ce 0.00000 0.90900 0.82828 1.00000
  Zr1 Zr 0.50000 0.64302 0.97385 1.00000
  Zr2 Zr 0.50000 0.14302 0.02615 1.00000
  Al1 Al 0.50000 0.67458 0.66648 1.00000
  Al2 Al 0.50000 0.17458 0.33352 1.00000
  Al3 Al 0.00000 0.39690 0.85837 1.00000
  Al4 Al 0.00000 0.89690 0.14163 1.00000
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