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HEAS Data Platform · Materials Science Database

K5(PrH4)3

Alexandria ALEX

Alex-ID: agm001825317 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
K5(PrH4)3
Alex-ID
agm001825317
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,453.35
ų
Cell a
12.3594
Å
Cell b
12.3594
Å
Cell c
12.3594
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5(PrH4)3
Pr
12.00 · 15.0%
H
48.00 · 60.0%
K
20.00 · 25.0%

Energy & Stability

Energy above hull
0.2468
eV/atom
Formation energy
-0.2283
eV/atom
Corrected total energy
-253.2240
eV
Raw total energy
-253.2240
eV

Electronic Structure

Indirect band gap
0.0284
eV
Direct band gap
0.0284
eV
DOS at Fermi level
26.4336
Total magnetisation
3.3634
μB

Additional Information

Prototype ID

A3B5C12_1_spg230

Decomposition

Pr4H9 PrH3 KH

Computed at

2022-05-09 15:59:22.423148

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: agm001825317).

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 agm001825317
data_agm001825317
_cell_length_a     12.35941
_cell_length_b     12.35941
_cell_length_c     12.35941
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1453.35219
_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
  H1 H 0.74307 0.15443 0.07746 1.00000
  H2 H 0.33440 0.57746 0.42303 1.00000
  H3 H 0.92254 0.34557 0.25693 1.00000
  H4 H 0.57746 0.24307 0.15443 1.00000
  H5 H 0.58864 0.74307 0.66560 1.00000
  H6 H 0.92254 0.57697 0.16560 1.00000
  H7 H 0.33440 0.75693 0.41136 1.00000
  H8 H 0.07697 0.91136 0.15443 1.00000
  H9 H 0.57697 0.92254 0.66560 1.00000
  H10 H 0.74307 0.58864 0.16560 1.00000
  H11 H 0.75693 0.42254 0.34557 1.00000
  H12 H 0.83440 0.92303 0.07746 1.00000
  H13 H 0.15443 0.74307 0.57746 1.00000
  H14 H 0.34557 0.42303 0.08864 1.00000
  H15 H 0.08864 0.92303 0.34557 1.00000
  H16 H 0.41136 0.15443 0.57697 1.00000
  H17 H 0.08864 0.16560 0.24307 1.00000
  H18 H 0.42254 0.66560 0.07697 1.00000
  H19 H 0.83440 0.91136 0.25693 1.00000
  H20 H 0.15443 0.41136 0.07697 1.00000
  H21 H 0.34557 0.92254 0.75693 1.00000
  H22 H 0.57697 0.65443 0.41136 1.00000
  H23 H 0.92303 0.83440 0.57746 1.00000
  H24 H 0.75693 0.33440 0.91136 1.00000
  H25 H 0.42303 0.34557 0.58864 1.00000
  H26 H 0.07697 0.16560 0.42254 1.00000
  H27 H 0.24307 0.66560 0.08864 1.00000
  H28 H 0.16560 0.08864 0.74307 1.00000
  H29 H 0.65443 0.07746 0.24307 1.00000
  H30 H 0.84557 0.58864 0.92303 1.00000
  H31 H 0.57746 0.33440 0.92303 1.00000
  H32 H 0.58864 0.84557 0.42303 1.00000
  H33 H 0.91136 0.83440 0.75693 1.00000
  H34 H 0.91136 0.07697 0.65443 1.00000
  H35 H 0.84557 0.25693 0.42254 1.00000
  H36 H 0.16560 0.07697 0.92254 1.00000
  H37 H 0.65443 0.57697 0.91136 1.00000
  H38 H 0.42303 0.07746 0.33440 1.00000
  H39 H 0.25693 0.41136 0.83440 1.00000
  H40 H 0.24307 0.57746 0.65443 1.00000
  H41 H 0.92303 0.08864 0.84557 1.00000
  H42 H 0.66560 0.24307 0.58864 1.00000
  H43 H 0.42254 0.75693 0.84557 1.00000
  H44 H 0.07746 0.42303 0.83440 1.00000
  H45 H 0.41136 0.25693 0.33440 1.00000
  H46 H 0.07746 0.65443 0.74307 1.00000
  H47 H 0.66560 0.42254 0.57697 1.00000
  H48 H 0.25693 0.84557 0.92254 1.00000
  K1 K 0.12500 0.37500 0.25000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  K4 K 0.37500 0.25000 0.12500 1.00000
  K5 K 0.50000 0.00000 0.50000 1.00000
  K6 K 0.50000 0.50000 0.00000 1.00000
  K7 K 0.12500 0.75000 0.37500 1.00000
  K8 K 0.75000 0.12500 0.87500 1.00000
  K9 K 0.75000 0.62500 0.37500 1.00000
  K10 K 0.37500 0.12500 0.75000 1.00000
  K11 K 0.62500 0.87500 0.25000 1.00000
  K12 K 0.50000 0.50000 0.50000 1.00000
  K13 K 0.50000 0.00000 0.00000 1.00000
  K14 K 0.00000 0.00000 0.50000 1.00000
  K15 K 0.25000 0.37500 0.62500 1.00000
  K16 K 0.25000 0.87500 0.12500 1.00000
  K17 K 0.00000 0.50000 0.50000 1.00000
  K18 K 0.87500 0.25000 0.62500 1.00000
  K19 K 0.62500 0.75000 0.87500 1.00000
  K20 K 0.87500 0.62500 0.75000 1.00000
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