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CaCeZn

Alexandria ALEX

Alex-ID: agm005695345 · Space group: P2_1/m (#11)

Basic Information

Formula
CaCeZn
Alex-ID
agm005695345
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
162.54
ų
Cell a
3.6903
Å
Cell b
3.6813
Å
Cell c
11.9715
Å
α angle
90.01
°
β angle
91.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCeZn
Ca
2.00 · 33.3%
Ce
2.00 · 33.3%
Zn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
-0.1376
eV/atom
Corrected total energy
-19.2538
eV
Raw total energy
-19.2538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
9.6872
Total magnetisation
0.5726
μB

Additional Information

Prototype ID

ABC_260_spg129

Decomposition

Ce CaZn

Computed at

2023-06-17 03:23:00.435234

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: agm005695345).

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 agm005695345
data_agm005695345
_cell_length_a     3.69028
_cell_length_b     3.68126
_cell_length_c     11.97147
_cell_angle_alpha  90.00551
_cell_angle_beta   91.92610
_cell_angle_gamma  90.00196
_cell_volume       162.53938
_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
  Ca1 Ca 0.85360 0.29096 0.12909 1.00000
  Ca2 Ca 0.39151 0.79096 0.38327 1.00000
  Ce1 Ce 0.79579 0.29116 0.82613 1.00000
  Ce2 Ce 0.44908 0.79106 0.68613 1.00000
  Zn1 Zn 0.91932 0.29123 0.53858 1.00000
  Zn2 Zn 0.32526 0.79132 0.97370 1.00000
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