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PrMg(H2Au)4

Alexandria ALEX

Alex-ID: agm006964591 · Space group: Cm (#8)

Basic Information

Formula
PrMg(H2Au)4
Alex-ID
agm006964591
Elements
4
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
176.93
ų
Cell a
6.0829
Å
Cell b
6.0829
Å
Cell c
6.0511
Å
α angle
73.93
°
β angle
106.07
°
γ angle
123.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrMg(H2Au)4
Pr
1.00 · 7.1%
Mg
1.00 · 7.1%
H
8.00 · 57.1%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2446
eV/atom
Formation energy
-0.0703
eV/atom
Corrected total energy
-46.3901
eV
Raw total energy
-46.3901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1869
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_954_spg8

Decomposition

PrH3 MgAu3 Pr14Au51 H6Au

Computed at

2025-06-11 22:23:30

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: agm006964591).

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 agm006964591
data_agm006964591
_cell_length_a     6.08293
_cell_length_b     6.08293
_cell_length_c     6.05113
_cell_angle_alpha  73.92829
_cell_angle_beta   106.07171
_cell_angle_gamma  123.66332
_cell_volume       176.92985
_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 0.11536 0.88464 0.09269 1.00000
  Mg1 Mg 0.45025 0.54975 0.38417 1.00000
  H1 H 0.31536 0.68464 0.11401 1.00000
  H2 H 0.79168 0.80806 0.27881 1.00000
  H3 H 0.19194 0.20832 0.27881 1.00000
  H4 H 0.21060 0.78940 0.56570 1.00000
  H5 H 0.67668 0.32332 0.60025 1.00000
  H6 H 0.25449 0.27027 0.79630 1.00000
  H7 H 0.72973 0.74551 0.79630 1.00000
  H8 H 0.67823 0.32177 0.17221 1.00000
  Au1 Au 0.61681 0.38319 0.84998 1.00000
  Au2 Au 0.85314 0.14686 0.25762 1.00000
  Au3 Au 0.56688 0.94366 0.66452 1.00000
  Au4 Au 0.05634 0.43312 0.66452 1.00000
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