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Ce5(ZrSc2)2

Alexandria ALEX

Alex-ID: agm005659486 · Space group: P2/m (#10)

Basic Information

Formula
Ce5(ZrSc2)2
Alex-ID
agm005659486
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
279.91
ų
Cell a
3.1751
Å
Cell b
8.1212
Å
Cell c
10.8924
Å
α angle
94.73
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5(ZrSc2)2
Ce
5.00 · 45.5%
Zr
2.00 · 18.2%
Sc
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0949
eV/atom
Formation energy
0.0814
eV/atom
Corrected total energy
-71.1964
eV
Raw total energy
-71.1964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
24.2095
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

ZrSc2 Ce

Computed at

2023-06-22 14:28:49.992526

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: agm005659486).

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 agm005659486
data_agm005659486
_cell_length_a     3.17506
_cell_length_b     8.12116
_cell_length_c     10.89237
_cell_angle_alpha  94.72694
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       279.90657
_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 0.55750 0.27054 1.00000
  Ce2 Ce 0.00000 0.21897 0.18302 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Ce4 Ce 0.00000 0.78103 0.81698 1.00000
  Ce5 Ce 0.00000 0.44250 0.72946 1.00000
  Zr1 Zr 0.00000 0.04361 0.63483 1.00000
  Zr2 Zr 0.00000 0.95639 0.36517 1.00000
  Sc1 Sc 0.50000 0.71065 0.53583 1.00000
  Sc2 Sc 0.50000 0.14655 0.89433 1.00000
  Sc3 Sc 0.50000 0.28935 0.46417 1.00000
  Sc4 Sc 0.50000 0.85345 0.10567 1.00000
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