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CeMn(H3Pd)2

Alexandria ALEX

Alex-ID: agm007455749 · Space group: C2/c (#15)

Basic Information

Formula
CeMn(H3Pd)2
Alex-ID
agm007455749
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
189.58
ų
Cell a
6.0035
Å
Cell b
6.0035
Å
Cell c
5.5357
Å
α angle
79.34
°
β angle
79.34
°
γ angle
97.97
°

Composition

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

Energy & Stability

Energy above hull
0.0642
eV/atom
Formation energy
-0.3189
eV/atom
Corrected total energy
-96.2321
eV
Raw total energy
-96.2321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
15.0694
Total magnetisation
7.5915
μB

Additional Information

Prototype ID

ABC2D6_573_spg15

Decomposition

MnHPd3 CeH7Pd5 MnH2 CeMnH5

Computed at

2024-03-26 06:09:43.745737

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: agm007455749).

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 agm007455749
data_agm007455749
_cell_length_a     6.00355
_cell_length_b     6.00355
_cell_length_c     5.53567
_cell_angle_alpha  79.33977
_cell_angle_beta   79.33977
_cell_angle_gamma  97.96773
_cell_volume       189.58153
_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 0.81794 0.18206 0.25000 1.00000
  Ce2 Ce 0.18206 0.81794 0.75000 1.00000
  Mn1 Mn 0.42258 0.57742 0.25000 1.00000
  Mn2 Mn 0.57742 0.42258 0.75000 1.00000
  H1 H 0.45635 0.87259 0.35198 1.00000
  H2 H 0.12741 0.54365 0.14802 1.00000
  H3 H 0.54365 0.12741 0.64802 1.00000
  H4 H 0.87259 0.45635 0.85198 1.00000
  H5 H 0.16402 0.16507 0.43995 1.00000
  H6 H 0.83493 0.83598 0.06005 1.00000
  H7 H 0.83598 0.83493 0.56005 1.00000
  H8 H 0.16507 0.16402 0.93995 1.00000
  H9 H 0.51062 0.34274 0.09645 1.00000
  H10 H 0.65726 0.48938 0.40355 1.00000
  H11 H 0.48938 0.65726 0.90355 1.00000
  H12 H 0.34274 0.51062 0.59645 1.00000
  Pd1 Pd 0.05740 0.31545 0.67079 1.00000
  Pd2 Pd 0.68455 0.94260 0.82921 1.00000
  Pd3 Pd 0.94260 0.68455 0.32921 1.00000
  Pd4 Pd 0.31545 0.05740 0.17079 1.00000
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