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HEAS Data Platform · Materials Science Database

La12Fe3H5

Alexandria ALEX

Alex-ID: agm001820004 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
La12Fe3H5
Alex-ID
agm001820004
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,908.56
ų
Cell a
13.5345
Å
Cell b
13.5345
Å
Cell c
13.5345
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Fe3H5
Fe
12.00 · 15.0%
H
20.00 · 25.0%
La
48.00 · 60.0%

Energy & Stability

Energy above hull
0.1639
eV/atom
Formation energy
-0.1190
eV/atom
Corrected total energy
-412.3816
eV
Raw total energy
-412.3815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
64.0158
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

La4Fe Fe LaH2

Computed at

2021-07-23 23:36:17.989503

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: agm001820004).

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 agm001820004
data_agm001820004
_cell_length_a     13.53450
_cell_length_b     13.53450
_cell_length_c     13.53450
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1908.55617
_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
  Fe1 Fe 0.75000 0.37500 0.12500 1.00000
  Fe2 Fe 0.87500 0.75000 0.12500 1.00000
  Fe3 Fe 0.37500 0.75000 0.62500 1.00000
  Fe4 Fe 0.25000 0.12500 0.37500 1.00000
  Fe5 Fe 0.87500 0.12500 0.25000 1.00000
  Fe6 Fe 0.37500 0.62500 0.25000 1.00000
  Fe7 Fe 0.62500 0.37500 0.75000 1.00000
  Fe8 Fe 0.12500 0.87500 0.75000 1.00000
  Fe9 Fe 0.75000 0.87500 0.62500 1.00000
  Fe10 Fe 0.62500 0.25000 0.37500 1.00000
  Fe11 Fe 0.12500 0.25000 0.87500 1.00000
  Fe12 Fe 0.25000 0.62500 0.87500 1.00000
  H1 H 0.12500 0.37500 0.25000 1.00000
  H2 H 0.00000 0.50000 0.00000 1.00000
  H3 H 0.00000 0.00000 0.00000 1.00000
  H4 H 0.37500 0.25000 0.12500 1.00000
  H5 H 0.50000 0.00000 0.50000 1.00000
  H6 H 0.50000 0.50000 0.00000 1.00000
  H7 H 0.12500 0.75000 0.37500 1.00000
  H8 H 0.75000 0.12500 0.87500 1.00000
  H9 H 0.75000 0.62500 0.37500 1.00000
  H10 H 0.37500 0.12500 0.75000 1.00000
  H11 H 0.62500 0.87500 0.25000 1.00000
  H12 H 0.50000 0.50000 0.50000 1.00000
  H13 H 0.50000 0.00000 0.00000 1.00000
  H14 H 0.00000 0.00000 0.50000 1.00000
  H15 H 0.25000 0.37500 0.62500 1.00000
  H16 H 0.25000 0.87500 0.12500 1.00000
  H17 H 0.00000 0.50000 0.50000 1.00000
  H18 H 0.87500 0.25000 0.62500 1.00000
  H19 H 0.62500 0.75000 0.87500 1.00000
  H20 H 0.87500 0.62500 0.75000 1.00000
  La1 La 0.72394 0.12439 0.03803 1.00000
  La2 La 0.31408 0.53803 0.41363 1.00000
  La3 La 0.96197 0.37561 0.27606 1.00000
  La4 La 0.53803 0.22394 0.12439 1.00000
  La5 La 0.59955 0.72394 0.68592 1.00000
  La6 La 0.96197 0.58637 0.18592 1.00000
  La7 La 0.31408 0.77606 0.40045 1.00000
  La8 La 0.08637 0.90045 0.12439 1.00000
  La9 La 0.58637 0.96197 0.68592 1.00000
  La10 La 0.72394 0.59955 0.18592 1.00000
  La11 La 0.77606 0.46197 0.37561 1.00000
  La12 La 0.81408 0.91363 0.03803 1.00000
  La13 La 0.12439 0.72394 0.53803 1.00000
  La14 La 0.37561 0.41363 0.09955 1.00000
  La15 La 0.09955 0.91363 0.37561 1.00000
  La16 La 0.40045 0.12439 0.58637 1.00000
  La17 La 0.09955 0.18592 0.22394 1.00000
  La18 La 0.46197 0.68592 0.08637 1.00000
  La19 La 0.81408 0.90045 0.27606 1.00000
  La20 La 0.12439 0.40045 0.08637 1.00000
  La21 La 0.37561 0.96197 0.77606 1.00000
  La22 La 0.58637 0.62439 0.40045 1.00000
  La23 La 0.91363 0.81408 0.53803 1.00000
  La24 La 0.77606 0.31408 0.90045 1.00000
  La25 La 0.41363 0.37561 0.59955 1.00000
  La26 La 0.08637 0.18592 0.46197 1.00000
  La27 La 0.22394 0.68592 0.09955 1.00000
  La28 La 0.18592 0.09955 0.72394 1.00000
  La29 La 0.62439 0.03803 0.22394 1.00000
  La30 La 0.87561 0.59955 0.91363 1.00000
  La31 La 0.53803 0.31408 0.91363 1.00000
  La32 La 0.59955 0.87561 0.41363 1.00000
  La33 La 0.90045 0.81408 0.77606 1.00000
  La34 La 0.90045 0.08637 0.62439 1.00000
  La35 La 0.87561 0.27606 0.46197 1.00000
  La36 La 0.18592 0.08637 0.96197 1.00000
  La37 La 0.62439 0.58637 0.90045 1.00000
  La38 La 0.41363 0.03803 0.31408 1.00000
  La39 La 0.27606 0.40045 0.81408 1.00000
  La40 La 0.22394 0.53803 0.62439 1.00000
  La41 La 0.91363 0.09955 0.87561 1.00000
  La42 La 0.68592 0.22394 0.59955 1.00000
  La43 La 0.46197 0.77606 0.87561 1.00000
  La44 La 0.03803 0.41363 0.81408 1.00000
  La45 La 0.40045 0.27606 0.31408 1.00000
  La46 La 0.03803 0.62439 0.72394 1.00000
  La47 La 0.68592 0.46197 0.58637 1.00000
  La48 La 0.27606 0.87561 0.96197 1.00000
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