La5(PrH4)3

Alexandria ALEX

Alex-ID: agm001255352 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula

La5(PrH4)3

Alex-ID

agm001255352

Elements

Sites

Space group

Ia-3d (#230)

Crystal system

cubic

Volume

1,345.82

Å³

Cell a

12.0467

Cell b

12.0467

Cell c

12.0467

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

La5(PrH4)3

12.00 · 15.0%

20.00 · 25.0%

48.00 · 60.0%

Energy & Stability

Energy above hull

0.1622

eV/atom

Formation energy

-0.4937

eV/atom

Corrected total energy

-350.9567

Raw total energy

-350.9567

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

64.2792

Total magnetisation

0.0201

μB

Additional Information

Prototype ID

A3B5C12_1_spg230

Decomposition

La3PrH8 La3Pr5 Pr

Computed at

2021-07-04 01:59:59.543247

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: agm001255352).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm001255352
data_agm001255352
_cell_length_a     12.04673
_cell_length_b     12.04673
_cell_length_c     12.04673
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1345.81737
_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 0.75000 0.37500 0.12500 1.00000
  Pr2 Pr 0.87500 0.75000 0.12500 1.00000
  Pr3 Pr 0.37500 0.75000 0.62500 1.00000
  Pr4 Pr 0.25000 0.12500 0.37500 1.00000
  Pr5 Pr 0.87500 0.12500 0.25000 1.00000
  Pr6 Pr 0.37500 0.62500 0.25000 1.00000
  Pr7 Pr 0.62500 0.37500 0.75000 1.00000
  Pr8 Pr 0.12500 0.87500 0.75000 1.00000
  Pr9 Pr 0.75000 0.87500 0.62500 1.00000
  Pr10 Pr 0.62500 0.25000 0.37500 1.00000
  Pr11 Pr 0.12500 0.25000 0.87500 1.00000
  Pr12 Pr 0.25000 0.62500 0.87500 1.00000
  La1 La 0.12500 0.37500 0.25000 1.00000
  La2 La 0.00000 0.50000 0.00000 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  La4 La 0.37500 0.25000 0.12500 1.00000
  La5 La 0.50000 0.00000 0.50000 1.00000
  La6 La 0.50000 0.50000 0.00000 1.00000
  La7 La 0.12500 0.75000 0.37500 1.00000
  La8 La 0.75000 0.12500 0.87500 1.00000
  La9 La 0.75000 0.62500 0.37500 1.00000
  La10 La 0.37500 0.12500 0.75000 1.00000
  La11 La 0.62500 0.87500 0.25000 1.00000
  La12 La 0.50000 0.50000 0.50000 1.00000
  La13 La 0.50000 0.00000 0.00000 1.00000
  La14 La 0.00000 0.00000 0.50000 1.00000
  La15 La 0.25000 0.37500 0.62500 1.00000
  La16 La 0.25000 0.87500 0.12500 1.00000
  La17 La 0.00000 0.50000 0.50000 1.00000
  La18 La 0.87500 0.25000 0.62500 1.00000
  La19 La 0.62500 0.75000 0.87500 1.00000
  La20 La 0.87500 0.62500 0.75000 1.00000
  H1 H 0.72844 0.15374 0.07019 1.00000
  H2 H 0.34175 0.57019 0.41645 1.00000
  H3 H 0.92981 0.34626 0.27156 1.00000
  H4 H 0.57019 0.22844 0.15374 1.00000
  H5 H 0.57470 0.72844 0.65825 1.00000
  H6 H 0.92981 0.58355 0.15825 1.00000
  H7 H 0.34175 0.77156 0.42530 1.00000
  H8 H 0.08355 0.92530 0.15374 1.00000
  H9 H 0.58355 0.92981 0.65825 1.00000
  H10 H 0.72844 0.57470 0.15825 1.00000
  H11 H 0.77156 0.42981 0.34626 1.00000
  H12 H 0.84175 0.91645 0.07019 1.00000
  H13 H 0.15374 0.72844 0.57019 1.00000
  H14 H 0.34626 0.41645 0.07470 1.00000
  H15 H 0.07470 0.91645 0.34626 1.00000
  H16 H 0.42530 0.15374 0.58355 1.00000
  H17 H 0.07470 0.15825 0.22844 1.00000
  H18 H 0.42981 0.65825 0.08355 1.00000
  H19 H 0.84175 0.92530 0.27156 1.00000
  H20 H 0.15374 0.42530 0.08355 1.00000
  H21 H 0.34626 0.92981 0.77156 1.00000
  H22 H 0.58355 0.65374 0.42530 1.00000
  H23 H 0.91645 0.84175 0.57019 1.00000
  H24 H 0.77156 0.34175 0.92530 1.00000
  H25 H 0.41645 0.34626 0.57470 1.00000
  H26 H 0.08355 0.15825 0.42981 1.00000
  H27 H 0.22844 0.65825 0.07470 1.00000
  H28 H 0.15825 0.07470 0.72844 1.00000
  H29 H 0.65374 0.07019 0.22844 1.00000
  H30 H 0.84626 0.57470 0.91645 1.00000
  H31 H 0.57019 0.34175 0.91645 1.00000
  H32 H 0.57470 0.84626 0.41645 1.00000
  H33 H 0.92530 0.84175 0.77156 1.00000
  H34 H 0.92530 0.08355 0.65374 1.00000
  H35 H 0.84626 0.27156 0.42981 1.00000
  H36 H 0.15825 0.08355 0.92981 1.00000
  H37 H 0.65374 0.58355 0.92530 1.00000
  H38 H 0.41645 0.07019 0.34175 1.00000
  H39 H 0.27156 0.42530 0.84175 1.00000
  H40 H 0.22844 0.57019 0.65374 1.00000
  H41 H 0.91645 0.07470 0.84626 1.00000
  H42 H 0.65825 0.22844 0.57470 1.00000
  H43 H 0.42981 0.77156 0.84626 1.00000
  H44 H 0.07019 0.41645 0.84175 1.00000
  H45 H 0.42530 0.27156 0.34175 1.00000
  H46 H 0.07019 0.65374 0.72844 1.00000
  H47 H 0.65825 0.42981 0.58355 1.00000
  H48 H 0.27156 0.84626 0.92981 1.00000

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