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La2FeH2Pd9

Alexandria ALEX

Alex-ID: agm006452985 · Space group: P1 (#1)

Basic Information

Formula
La2FeH2Pd9
Alex-ID
agm006452985
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
225.75
ų
Cell a
5.2499
Å
Cell b
5.2757
Å
Cell c
9.1144
Å
α angle
89.13
°
β angle
89.17
°
γ angle
63.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2FeH2Pd9
La
2.00 · 14.3%
Fe
1.00 · 7.1%
H
2.00 · 14.3%
Pd
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0568
eV/atom
Formation energy
-0.4745
eV/atom
Corrected total energy
-78.1757
eV
Raw total energy
-78.1757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
6.5707
Total magnetisation
3.5656
μB

Additional Information

Prototype ID

AB2C2D9_2_spg1

Decomposition

Fe2Pd7 La4HPd12 LaH7Pd5 FePd2

Computed at

2024-02-26 21:16:31

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: agm006452985).

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 agm006452985
data_agm006452985
_cell_length_a     5.24990
_cell_length_b     5.27572
_cell_length_c     9.11443
_cell_angle_alpha  89.12522
_cell_angle_beta   89.16560
_cell_angle_gamma  63.43111
_cell_volume       225.74915
_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 0.97532 0.00321 0.01187 1.00000
  La2 La 0.99067 0.02195 0.49428 1.00000
  Fe1 Fe 0.48000 0.50467 0.24617 1.00000
  H1 H 0.99820 0.26139 0.75274 1.00000
  H2 H 0.76664 0.78980 0.34942 1.00000
  Pd1 Pd 0.32056 0.34574 0.99855 1.00000
  Pd2 Pd 0.33072 0.35286 0.49710 1.00000
  Pd3 Pd 0.60684 0.38750 0.75019 1.00000
  Pd4 Pd 0.63528 0.66821 0.99798 1.00000
  Pd5 Pd 0.47013 0.01097 0.24498 1.00000
  Pd6 Pd 0.00066 0.61554 0.74889 1.00000
  Pd7 Pd 0.37915 0.99920 0.75152 1.00000
  Pd8 Pd 0.63805 0.67539 0.50476 1.00000
  Pd9 Pd 0.98468 0.49317 0.24525 1.00000
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