Navigation

HEAS Data Platform · Materials Science Database

PrMn(H4Pd)2

Alexandria ALEX

Alex-ID: agm007306622 · Space group: P-1 (#2)

Basic Information

Formula
PrMn(H4Pd)2
Alex-ID
agm007306622
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
115.05
ų
Cell a
4.5412
Å
Cell b
4.3973
Å
Cell c
6.5605
Å
α angle
81.41
°
β angle
82.89
°
γ angle
62.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrMn(H4Pd)2
Pr
1.00 · 8.3%
Mn
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1364
eV/atom
Formation energy
-0.2115
eV/atom
Corrected total energy
-52.7949
eV
Raw total energy
-52.7949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
2.5556
Total magnetisation
3.2274
μB

Additional Information

Prototype ID

ABC2D8_477_spg2

Decomposition

PrH7Pd5 MnH2 H4Pd PrMnH6

Computed at

2025-05-28 05:10:14

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: agm007306622).

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 agm007306622
data_agm007306622
_cell_length_a     4.54116
_cell_length_b     4.39728
_cell_length_c     6.56054
_cell_angle_alpha  81.41286
_cell_angle_beta   82.89161
_cell_angle_gamma  62.87030
_cell_volume       115.05427
_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
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.24944 0.06639 0.78474 1.00000
  H2 H 0.57814 0.26827 0.91372 1.00000
  H3 H 0.95649 0.74199 0.84408 1.00000
  H4 H 0.75056 0.93361 0.21526 1.00000
  H5 H 0.42186 0.73173 0.08628 1.00000
  H6 H 0.04351 0.25801 0.15592 1.00000
  H7 H 0.30946 0.37263 0.44187 1.00000
  H8 H 0.69054 0.62737 0.55813 1.00000
  Pd1 Pd 0.39246 0.34313 0.18225 1.00000
  Pd2 Pd 0.60754 0.65687 0.81775 1.00000
Get direct link