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La(PrH2)4

Alexandria ALEX

Alex-ID: agm006043345 · Space group: Pm-3m (#221)

Basic Information

Formula
La(PrH2)4
Alex-ID
agm006043345
Elements
3
Sites
13
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
207.82
ų
Cell a
5.9233
Å
Cell b
5.9233
Å
Cell c
5.9233
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(PrH2)4
La
1.00 · 7.7%
Pr
4.00 · 30.8%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.4148
eV/atom
Formation energy
-0.2474
eV/atom
Corrected total energy
-53.1977
eV
Raw total energy
-53.1977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2600
Total magnetisation
1.0927
μB

Additional Information

Prototype ID

AB4C8_5_spg221

Decomposition

LaPr3H8 Pr

Computed at

2023-07-10 11:22:43.829731

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: agm006043345).

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 agm006043345
data_agm006043345
_cell_length_a     5.92327
_cell_length_b     5.92327
_cell_length_c     5.92327
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       207.81868
_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
  La1 La 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Pr4 Pr 0.50000 0.00000 0.50000 1.00000
  H1 H 0.25475 0.74525 0.74525 1.00000
  H2 H 0.74525 0.25475 0.74525 1.00000
  H3 H 0.74525 0.74525 0.25475 1.00000
  H4 H 0.25475 0.25475 0.25475 1.00000
  H5 H 0.25475 0.74525 0.25475 1.00000
  H6 H 0.74525 0.25475 0.25475 1.00000
  H7 H 0.74525 0.74525 0.74525 1.00000
  H8 H 0.25475 0.25475 0.74525 1.00000
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