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La2PrH2

Alexandria ALEX

Alex-ID: agm005890550 · Space group: P6_3/mmc (#194)

Basic Information

Formula
La2PrH2
Alex-ID
agm005890550
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
223.66
ų
Cell a
3.7920
Å
Cell b
3.7920
Å
Cell c
17.9601
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PrH2
La
4.00 · 40.0%
Pr
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1351
eV/atom
Formation energy
-0.3050
eV/atom
Corrected total energy
-45.2864
eV
Raw total energy
-45.2864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
8.3432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_104_spg194

Decomposition

LaPr LaH2

Computed at

2023-07-09 21:58:12.337961

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: agm005890550).

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 agm005890550
data_agm005890550
_cell_length_a     3.79203
_cell_length_b     3.79203
_cell_length_c     17.96011
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       223.65731
_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 0.33333 0.66667 0.58578 1.00000
  La2 La 0.66667 0.33333 0.08578 1.00000
  La3 La 0.66667 0.33333 0.41422 1.00000
  La4 La 0.33333 0.66667 0.91422 1.00000
  Pr1 Pr 0.33333 0.66667 0.25000 1.00000
  Pr2 Pr 0.66667 0.33333 0.75000 1.00000
  H1 H 1.00000 1.00000 0.16966 1.00000
  H2 H 1.00000 1.00000 0.66966 1.00000
  H3 H 0.00000 0.00000 0.83034 1.00000
  H4 H 0.00000 0.00000 0.33034 1.00000
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