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CeHfMg

Alexandria ALEX

Alex-ID: agm005698698 · Space group: R3m (#160)

Basic Information

Formula
CeHfMg
Alex-ID
agm005698698
Elements
3
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
145.05
ų
Cell a
3.2095
Å
Cell b
3.2121
Å
Cell c
16.3513
Å
α angle
84.27
°
β angle
90.00
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHfMg
Ce
2.00 · 33.3%
Hf
2.00 · 33.3%
Mg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0711
eV/atom
Formation energy
0.0588
eV/atom
Corrected total energy
-34.6109
eV
Raw total energy
-34.6109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
9.2515
Total magnetisation
0.4292
μB

Additional Information

Prototype ID

ABC_2426_spg160

Decomposition

Ce Hf CeMg3

Computed at

2023-06-17 19:36:14.865766

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: agm005698698).

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 agm005698698
data_agm005698698
_cell_length_a     3.20947
_cell_length_b     3.21206
_cell_length_c     16.35128
_cell_angle_alpha  84.26540
_cell_angle_beta   90.00000
_cell_angle_gamma  119.97333
_cell_volume       145.04679
_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 0.06973 0.13946 0.39382 1.00000
  Ce2 Ce 0.67952 0.35905 0.57075 1.00000
  Hf1 Hf 0.17759 0.35517 0.07338 1.00000
  Hf2 Hf 0.45985 0.91969 0.22268 1.00000
  Mg1 Mg 0.28617 0.57233 0.75054 1.00000
  Mg2 Mg 0.56501 0.13002 0.91160 1.00000
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