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CeCo2H7Pd2

Alexandria ALEX

Alex-ID: agm006445936 · Space group: Imm2 (#44)

Basic Information

Formula
CeCo2H7Pd2
Alex-ID
agm006445936
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
102.14
ų
Cell a
7.0993
Å
Cell b
7.0993
Å
Cell c
7.0993
Å
α angle
148.99
°
β angle
146.21
°
γ angle
46.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCo2H7Pd2
Ce
1.00 · 8.3%
Co
2.00 · 16.7%
H
7.00 · 58.3%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0909
eV/atom
Formation energy
-0.2578
eV/atom
Corrected total energy
-56.3394
eV
Raw total energy
-56.3394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2296
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_506_spg8

Decomposition

Ce(CoH3)2 CePd3 Co HPd

Computed at

2024-02-28 23:26:55.154613

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: agm006445936).

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 agm006445936
data_agm006445936
_cell_length_a     7.09927
_cell_length_b     7.09927
_cell_length_c     7.09927
_cell_angle_alpha  148.99332
_cell_angle_beta   146.21302
_cell_angle_gamma  46.51077
_cell_volume       102.13559
_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 0.50028 0.50000 0.00028 1.00000
  Co1 Co 0.14805 0.10006 0.04799 1.00000
  Co2 Co 0.94793 0.89994 0.04799 1.00000
  H1 H 0.55937 0.10937 0.45000 1.00000
  H2 H 0.80212 0.77102 0.03110 1.00000
  H3 H 0.91721 0.39346 0.52375 1.00000
  H4 H 0.34063 0.89063 0.45000 1.00000
  H5 H 0.26008 0.22898 0.03110 1.00000
  H6 H 0.13029 0.60654 0.52375 1.00000
  H7 H 0.82917 0.00000 0.82917 1.00000
  Pd1 Pd 0.77813 0.24584 0.53228 1.00000
  Pd2 Pd 0.28644 0.75416 0.53228 1.00000
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