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Ce7Y2Zr

Alexandria ALEX

Alex-ID: agm012249028 · Space group: C2/m (#12)

Basic Information

Formula
Ce7Y2Zr
Alex-ID
agm012249028
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.84
ų
Cell a
7.6710
Å
Cell b
7.6710
Å
Cell c
11.2037
Å
α angle
78.06
°
β angle
78.06
°
γ angle
25.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce7Y2Zr
Ce
7.00 · 70.0%
Y
2.00 · 20.0%
Zr
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0679
eV/atom
Formation energy
0.0679
eV/atom
Corrected total energy
-62.3329
eV
Raw total energy
-62.3329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
22.7947
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_419_spg2

Decomposition

Ce Y Zr

Computed at

2024-07-14 11:34:38.256271

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: agm012249028).

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 agm012249028
data_agm012249028
_cell_length_a     7.67100
_cell_length_b     7.67100
_cell_length_c     11.20368
_cell_angle_alpha  78.05741
_cell_angle_beta   78.05741
_cell_angle_gamma  25.25068
_cell_volume       274.83597
_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 0.19613 0.19613 0.90221 1.00000
  Ce2 Ce 0.80387 0.80387 0.09779 1.00000
  Ce3 Ce 0.40709 0.40709 0.29441 1.00000
  Ce4 Ce 0.59291 0.59291 0.70559 1.00000
  Ce5 Ce 0.10167 0.10167 0.19050 1.00000
  Ce6 Ce 0.89833 0.89833 0.80950 1.00000
  Ce7 Ce 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.30601 0.30601 0.60192 1.00000
  Y2 Y 0.69399 0.69399 0.39808 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
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