Navigation

HEAS Data Platform · Materials Science Database

PrMn(H3Au)2

Alexandria ALEX

Alex-ID: agm007997981 · Space group: C2/c (#15)

Basic Information

Formula
PrMn(H3Au)2
Alex-ID
agm007997981
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
219.76
ų
Cell a
7.1441
Å
Cell b
7.1441
Å
Cell c
4.5358
Å
α angle
90.39
°
β angle
90.39
°
γ angle
108.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrMn(H3Au)2
Pr
2.00 · 10.0%
Mn
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2603
eV/atom
Formation energy
-0.0834
eV/atom
Corrected total energy
-81.5606
eV
Raw total energy
-81.5606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0542
eV
DOS at Fermi level
4.7997
Total magnetisation
7.5745
μB

Additional Information

Prototype ID

ABC2D6_573_spg15

Decomposition

PrMnH6 MnAu4 Pr14Au51 H6Au

Computed at

2024-02-09 12:59:35

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: agm007997981).

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 agm007997981
data_agm007997981
_cell_length_a     7.14408
_cell_length_b     7.14408
_cell_length_c     4.53580
_cell_angle_alpha  90.39283
_cell_angle_beta   90.39283
_cell_angle_gamma  108.30969
_cell_volume       219.76209
_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 0.32887 0.67113 0.75000 1.00000
  Pr2 Pr 0.67113 0.32887 0.25000 1.00000
  Mn1 Mn 0.91458 0.08542 0.75000 1.00000
  Mn2 Mn 0.08542 0.91458 0.25000 1.00000
  H1 H 0.26129 0.93669 0.53163 1.00000
  H2 H 0.06331 0.73871 0.96837 1.00000
  H3 H 0.73871 0.06331 0.46837 1.00000
  H4 H 0.93669 0.26129 0.03163 1.00000
  H5 H 0.36413 0.38259 0.48710 1.00000
  H6 H 0.61741 0.63587 0.01290 1.00000
  H7 H 0.63587 0.61741 0.51290 1.00000
  H8 H 0.38259 0.36413 0.98710 1.00000
  H9 H 0.57366 0.15628 0.76552 1.00000
  H10 H 0.84372 0.42634 0.73448 1.00000
  H11 H 0.42634 0.84372 0.23448 1.00000
  H12 H 0.15628 0.57366 0.26552 1.00000
  Au1 Au 0.14927 0.32186 0.26151 1.00000
  Au2 Au 0.67814 0.85073 0.23849 1.00000
  Au3 Au 0.85073 0.67814 0.73849 1.00000
  Au4 Au 0.32186 0.14927 0.76151 1.00000
Get direct link