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Ce4Mg8V

Alexandria ALEX

Alex-ID: agm097939779 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Ce4Mg8V
Alex-ID
agm097939779
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
380.75
ų
Cell a
10.0147
Å
Cell b
10.0147
Å
Cell c
4.3833
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Mg8V
Ce
4.00 · 30.8%
Mg
8.00 · 61.5%
V
1.00 · 7.7%

Energy & Stability

Energy above hull
0.3223
eV/atom
Formation energy
0.2997
eV/atom
Corrected total energy
-41.7153
eV
Raw total energy
-41.7153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
29.5723
Total magnetisation
5.6327
μB

Additional Information

Prototype ID

AB4C8_791_spg191

Decomposition

Ce CeMg3 V

Computed at

2025-06-16 18:10:25

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: agm097939779).

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 agm097939779
data_agm097939779
_cell_length_a     10.01468
_cell_length_b     10.01468
_cell_length_c     4.38330
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99243
_cell_volume       380.75001
_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 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Ce4 Ce 0.50000 0.00000 0.00000 1.00000
  Mg1 Mg 0.33264 0.66736 0.50000 1.00000
  Mg2 Mg 0.83457 0.66725 0.50000 1.00000
  Mg3 Mg 0.83343 0.16657 0.50000 1.00000
  Mg4 Mg 0.33275 0.16543 0.50000 1.00000
  Mg5 Mg 0.66725 0.83457 0.50000 1.00000
  Mg6 Mg 0.16657 0.83343 0.50000 1.00000
  Mg7 Mg 0.16543 0.33275 0.50000 1.00000
  Mg8 Mg 0.66736 0.33264 0.50000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
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