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Ce3Mg7Pd2

Alexandria ALEX

Alex-ID: agm024694094 · Space group: R-3m (#166)

Basic Information

Formula
Ce3Mg7Pd2
Alex-ID
agm024694094
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
284.86
ų
Cell a
9.9122
Å
Cell b
9.9122
Å
Cell c
9.9122
Å
α angle
34.92
°
β angle
34.92
°
γ angle
34.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Mg7Pd2
Ce
3.00 · 25.0%
Mg
7.00 · 58.3%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0843
eV/atom
Formation energy
-0.2170
eV/atom
Corrected total energy
-41.9539
eV
Raw total energy
-41.9539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.0380
Total magnetisation
3.7533
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

CeMg2Pd CeMg3

Computed at

2025-05-17 01:41:18

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: agm024694094).

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 agm024694094
data_agm024694094
_cell_length_a     9.91219
_cell_length_b     9.91219
_cell_length_c     9.91219
_cell_angle_alpha  34.91743
_cell_angle_beta   34.91743
_cell_angle_gamma  34.91743
_cell_volume       284.86095
_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 0.00000 0.00000 1.00000
  Ce2 Ce 0.15114 0.15114 0.15114 1.00000
  Ce3 Ce 0.84886 0.84886 0.84886 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.07453 0.57516 0.57516 1.00000
  Mg3 Mg 0.57516 0.57516 0.07453 1.00000
  Mg4 Mg 0.57516 0.07453 0.57516 1.00000
  Mg5 Mg 0.92547 0.42484 0.42484 1.00000
  Mg6 Mg 0.42484 0.92547 0.42484 1.00000
  Mg7 Mg 0.42484 0.42484 0.92547 1.00000
  Pd1 Pd 0.33346 0.33346 0.33346 1.00000
  Pd2 Pd 0.66654 0.66654 0.66654 1.00000
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