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Pr2Zr(H4Au)3

Alexandria ALEX

Alex-ID: agm006653095 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Zr(H4Au)3
Alex-ID
agm006653095
Elements
4
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.52
ų
Cell a
7.2529
Å
Cell b
7.2529
Å
Cell c
6.3007
Å
α angle
55.75
°
β angle
55.75
°
γ angle
47.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Zr(H4Au)3
Pr
2.00 · 11.1%
Zr
1.00 · 5.6%
H
12.00 · 66.7%
Au
3.00 · 16.7%

Energy & Stability

Energy above hull
0.2557
eV/atom
Formation energy
-0.1623
eV/atom
Corrected total energy
-69.7472
eV
Raw total energy
-69.7472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_100_spg166

Decomposition

Zr4H15 PrH3 Pr14Au51 H6Au

Computed at

2024-10-14 12:14:10.408203

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: agm006653095).

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 agm006653095
data_agm006653095
_cell_length_a     7.25291
_cell_length_b     7.25291
_cell_length_c     6.30067
_cell_angle_alpha  55.74617
_cell_angle_beta   55.74617
_cell_angle_gamma  47.81273
_cell_volume       193.52025
_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 0.36528 0.36528 0.41889 1.00000
  Pr2 Pr 0.63472 0.63472 0.58111 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.80572 0.19974 0.73057 1.00000
  H2 H 0.05986 0.59655 0.16295 1.00000
  H3 H 0.59655 0.05986 0.16295 1.00000
  H4 H 0.19974 0.80572 0.73057 1.00000
  H5 H 0.16459 0.16459 0.60154 1.00000
  H6 H 0.64213 0.64213 0.19376 1.00000
  H7 H 0.19428 0.80026 0.26943 1.00000
  H8 H 0.94014 0.40345 0.83705 1.00000
  H9 H 0.40345 0.94014 0.83705 1.00000
  H10 H 0.80026 0.19428 0.26943 1.00000
  H11 H 0.83541 0.83541 0.39846 1.00000
  H12 H 0.35787 0.35787 0.80624 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.50000 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
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