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CeAs(H3Pd)2

Alexandria ALEX

Alex-ID: agm008014064 · Space group: C2/c (#15)

Basic Information

Formula
CeAs(H3Pd)2
Alex-ID
agm008014064
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
207.59
ų
Cell a
4.4600
Å
Cell b
7.0645
Å
Cell c
7.0769
Å
α angle
109.21
°
β angle
95.59
°
γ angle
95.53
°

Composition

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

Energy & Stability

Energy above hull
0.1437
eV/atom
Formation energy
-0.2801
eV/atom
Corrected total energy
-86.4168
eV
Raw total energy
-86.4168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
13.3678
Total magnetisation
1.7165
μB

Additional Information

Prototype ID

ABC2D6_100_spg63

Decomposition

H4Pd CeAsHPd H2

Computed at

2025-05-27 00:46:40

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: agm008014064).

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 agm008014064
data_agm008014064
_cell_length_a     4.46003
_cell_length_b     7.06446
_cell_length_c     7.07691
_cell_angle_alpha  109.21046
_cell_angle_beta   95.59249
_cell_angle_gamma  95.53184
_cell_volume       207.59174
_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 0.25051 0.81956 0.17937 1.00000
  Ce2 Ce 0.74949 0.18044 0.82063 1.00000
  As1 As 0.25015 0.38113 0.61796 1.00000
  As2 As 0.74985 0.61887 0.38204 1.00000
  H1 H 0.20160 0.06193 0.67382 1.00000
  H2 H 0.29782 0.32856 0.94022 1.00000
  H3 H 0.79840 0.93807 0.32618 1.00000
  H4 H 0.70218 0.67144 0.05978 1.00000
  H5 H 0.98190 0.86850 0.86635 1.00000
  H6 H 0.51820 0.13352 0.13169 1.00000
  H7 H 0.01810 0.13150 0.13365 1.00000
  H8 H 0.48180 0.86648 0.86831 1.00000
  H9 H 0.46003 0.80721 0.49414 1.00000
  H10 H 0.03875 0.50658 0.19529 1.00000
  H11 H 0.53997 0.19279 0.50586 1.00000
  H12 H 0.96125 0.49342 0.80471 1.00000
  Pd1 Pd 0.69553 0.65992 0.81821 1.00000
  Pd2 Pd 0.80480 0.18082 0.33974 1.00000
  Pd3 Pd 0.30447 0.34008 0.18179 1.00000
  Pd4 Pd 0.19520 0.81918 0.66026 1.00000
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