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CeMgPd

Alexandria ALEX

Alex-ID: agm005674865 · Space group: Pmma (#51)

Basic Information

Formula
CeMgPd
Alex-ID
agm005674865
Elements
3
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
416.33
ų
Cell a
4.0099
Å
Cell b
7.6891
Å
Cell c
13.5031
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMgPd
Ce
6.00 · 33.3%
Mg
6.00 · 33.3%
Pd
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-0.5272
eV/atom
Corrected total energy
-85.8172
eV
Raw total energy
-85.8172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
39.5824
Total magnetisation
5.4725
μB

Additional Information

Prototype ID

ABC_337_spg51

Decomposition

CeMgPd

Computed at

2023-06-17 20:50:03.685593

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: agm005674865).

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 agm005674865
data_agm005674865
_cell_length_a     4.00990
_cell_length_b     7.68911
_cell_length_c     13.50309
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       416.33486
_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 0.23167 0.95763 1.00000
  Ce2 Ce 0.00000 0.76833 0.04237 1.00000
  Ce3 Ce 0.00000 0.23167 0.54237 1.00000
  Ce4 Ce 0.00000 0.76833 0.45763 1.00000
  Ce5 Ce 0.00000 0.14244 0.25000 1.00000
  Ce6 Ce 0.00000 0.85756 0.75000 1.00000
  Mg1 Mg 0.50000 0.43548 0.12597 1.00000
  Mg2 Mg 0.50000 0.56452 0.87403 1.00000
  Mg3 Mg 0.50000 0.43548 0.37403 1.00000
  Mg4 Mg 0.50000 0.56452 0.62597 1.00000
  Mg5 Mg 0.50000 0.78987 0.25000 1.00000
  Mg6 Mg 0.50000 0.21013 0.75000 1.00000
  Pd1 Pd 0.50000 0.06061 0.10056 1.00000
  Pd2 Pd 0.50000 0.93939 0.89944 1.00000
  Pd3 Pd 0.50000 0.06061 0.39944 1.00000
  Pd4 Pd 0.50000 0.93939 0.60056 1.00000
  Pd5 Pd 0.00000 0.55051 0.25000 1.00000
  Pd6 Pd 0.00000 0.44949 0.75000 1.00000
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