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CeMg(H3Pd)2

Alexandria ALEX

Alex-ID: agm007707693 · Space group: C2/c (#15)

Basic Information

Formula
CeMg(H3Pd)2
Alex-ID
agm007707693
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
205.85
ų
Cell a
6.1678
Å
Cell b
6.1678
Å
Cell c
6.6061
Å
α angle
114.01
°
β angle
114.01
°
γ angle
89.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMg(H3Pd)2
Ce
2.00 · 10.0%
Mg
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0995
eV/atom
Formation energy
-0.3697
eV/atom
Corrected total energy
-82.0992
eV
Raw total energy
-82.0992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7394
Total magnetisation
-1.6907
μB

Additional Information

Prototype ID

ABC2D6_417_spg15

Decomposition

CeH3 MgH6 CeH4Pd Mg(HPd)2

Computed at

2024-03-15 23:10:54.359032

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: agm007707693).

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 agm007707693
data_agm007707693
_cell_length_a     6.16777
_cell_length_b     6.16777
_cell_length_c     6.60605
_cell_angle_alpha  114.01451
_cell_angle_beta   114.01451
_cell_angle_gamma  89.60796
_cell_volume       205.85030
_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 0.35509 0.64491 0.75000 1.00000
  Ce2 Ce 0.64491 0.35509 0.25000 1.00000
  Mg1 Mg 0.75127 0.24873 0.75000 1.00000
  Mg2 Mg 0.24873 0.75127 0.25000 1.00000
  H1 H 0.48032 0.07795 0.80947 1.00000
  H2 H 0.92205 0.51968 0.69053 1.00000
  H3 H 0.51968 0.92205 0.19053 1.00000
  H4 H 0.07795 0.48032 0.30947 1.00000
  H5 H 0.19544 0.04086 0.97675 1.00000
  H6 H 0.95914 0.80456 0.52325 1.00000
  H7 H 0.80456 0.95914 0.02325 1.00000
  H8 H 0.04086 0.19544 0.47675 1.00000
  H9 H 0.46348 0.30244 0.48703 1.00000
  H10 H 0.69756 0.53652 0.01297 1.00000
  H11 H 0.53652 0.69756 0.51297 1.00000
  H12 H 0.30244 0.46348 0.98703 1.00000
  Pd1 Pd 0.13276 0.18610 0.24375 1.00000
  Pd2 Pd 0.81390 0.86724 0.25625 1.00000
  Pd3 Pd 0.86724 0.81390 0.75625 1.00000
  Pd4 Pd 0.18610 0.13276 0.74375 1.00000
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