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Pr2(ZrH3)3

Alexandria ALEX

Alex-ID: agm006205960 · Space group: P1 (#1)

Basic Information

Formula
Pr2(ZrH3)3
Alex-ID
agm006205960
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
155.91
ų
Cell a
5.5426
Å
Cell b
5.5478
Å
Cell c
6.6931
Å
α angle
114.84
°
β angle
90.12
°
γ angle
119.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2(ZrH3)3
Pr
2.00 · 14.3%
Zr
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1652
eV/atom
Formation energy
-0.4879
eV/atom
Corrected total energy
-71.2002
eV
Raw total energy
-71.2002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5539
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_427_spg166

Decomposition

ZrH2 Zr PrH2

Computed at

2024-02-07 12:36:40

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: agm006205960).

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 agm006205960
data_agm006205960
_cell_length_a     5.54264
_cell_length_b     5.54777
_cell_length_c     6.69310
_cell_angle_alpha  114.84091
_cell_angle_beta   90.11715
_cell_angle_gamma  119.92087
_cell_volume       155.90544
_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 0.19312 0.41840 0.60443 1.00000
  Pr2 Pr 0.78865 0.60483 0.38864 1.00000
  Zr1 Zr 0.39174 0.80152 0.18426 1.00000
  Zr2 Zr 0.99215 0.02290 0.99768 1.00000
  Zr3 Zr 0.59902 0.22148 0.80989 1.00000
  H1 H 0.81918 0.97544 0.27432 1.00000
  H2 H 0.14011 0.47534 0.28491 1.00000
  H3 H 0.64494 0.09050 0.04837 1.00000
  H4 H 0.83586 0.56041 0.72216 1.00000
  H5 H 0.67947 0.87437 0.70562 1.00000
  H6 H 0.29143 0.13389 0.27276 1.00000
  H7 H 0.16669 0.02455 0.71359 1.00000
  H8 H 0.02944 0.39003 0.93278 1.00000
  H9 H 0.42821 0.40636 0.06059 1.00000
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