Navigation

HEAS Data Platform · Materials Science Database

Ce3Mg3Tc

Alexandria ALEX

Alex-ID: agm050201296 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Ce3Mg3Tc
Alex-ID
agm050201296
Elements
3
Sites
28
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
751.45
ų
Cell a
10.2048
Å
Cell b
10.2048
Å
Cell c
10.2048
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Mg3Tc
Ce
12.00 · 42.9%
Mg
12.00 · 42.9%
Tc
4.00 · 14.3%

Energy & Stability

Energy above hull
0.0606
eV/atom
Formation energy
-0.0076
eV/atom
Corrected total energy
-132.0180
eV
Raw total energy
-132.0180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
68.8865
Total magnetisation
6.6850
μB

Additional Information

Prototype ID

AB3C3_45_spg227

Decomposition

CeMg3 Ce2Tc

Computed at

2024-12-31 11:04:19

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: agm050201296).

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 agm050201296
data_agm050201296
_cell_length_a     10.20482
_cell_length_b     10.20482
_cell_length_c     10.20482
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       751.45267
_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 0.19556 0.80444 0.19556 1.00000
  Ce2 Ce 0.05444 0.44556 0.44556 1.00000
  Ce3 Ce 0.44556 0.05444 0.05444 1.00000
  Ce4 Ce 0.44556 0.05444 0.44556 1.00000
  Ce5 Ce 0.44556 0.44556 0.05444 1.00000
  Ce6 Ce 0.05444 0.05444 0.44556 1.00000
  Ce7 Ce 0.80444 0.80444 0.19556 1.00000
  Ce8 Ce 0.19556 0.80444 0.80444 1.00000
  Ce9 Ce 0.80444 0.19556 0.19556 1.00000
  Ce10 Ce 0.19556 0.19556 0.80444 1.00000
  Ce11 Ce 0.05444 0.44556 0.05444 1.00000
  Ce12 Ce 0.80444 0.19556 0.80444 1.00000
  Mg1 Mg 0.42059 0.73822 0.42059 1.00000
  Mg2 Mg 0.82941 0.82941 0.51178 1.00000
  Mg3 Mg 0.82941 0.82941 0.82941 1.00000
  Mg4 Mg 0.51178 0.82941 0.82941 1.00000
  Mg5 Mg 0.42059 0.42059 0.42059 1.00000
  Mg6 Mg 0.73822 0.42059 0.42059 1.00000
  Mg7 Mg 0.42059 0.42059 0.73822 1.00000
  Mg8 Mg 0.82941 0.51178 0.82941 1.00000
  Mg9 Mg 0.62500 0.12500 0.62500 1.00000
  Mg10 Mg 0.62500 0.62500 0.12500 1.00000
  Mg11 Mg 0.62500 0.62500 0.62500 1.00000
  Mg12 Mg 0.12500 0.62500 0.62500 1.00000
  Tc1 Tc 0.12500 0.62500 0.12500 1.00000
  Tc2 Tc 0.12500 0.12500 0.62500 1.00000
  Tc3 Tc 0.12500 0.12500 0.12500 1.00000
  Tc4 Tc 0.62500 0.12500 0.12500 1.00000
Get direct link