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LuH3Pd

Alexandria ALEX

Alex-ID: agm098908836 · Space group: P-1 (#2)

Basic Information

Formula
LuH3Pd
Alex-ID
agm098908836
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
203.85
ų
Cell a
5.7706
Å
Cell b
6.0123
Å
Cell c
6.3621
Å
α angle
110.58
°
β angle
91.53
°
γ angle
80.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuH3Pd
Lu
4.00 · 20.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1009
eV/atom
Formation energy
-0.5460
eV/atom
Corrected total energy
-88.6528
eV
Raw total energy
-88.6528
eV

Electronic Structure

Indirect band gap
0.0345
eV
Direct band gap
0.1757
eV
DOS at Fermi level
2.7795
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

ABC3_135_spg2

Decomposition

H4Pd LuH3 Lu2HPd6

Computed at

2025-05-29 00:52:56

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: agm098908836).

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 agm098908836
data_agm098908836
_cell_length_a     5.77062
_cell_length_b     6.01228
_cell_length_c     6.36205
_cell_angle_alpha  110.58087
_cell_angle_beta   91.52674
_cell_angle_gamma  80.75077
_cell_volume       203.84811
_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
  Lu1 Lu 0.67951 0.06321 0.29373 1.00000
  Lu2 Lu 0.32049 0.93679 0.70627 1.00000
  Lu3 Lu 0.13179 0.42650 0.25184 1.00000
  Lu4 Lu 0.86821 0.57350 0.74816 1.00000
  H1 H 0.65806 0.93050 0.89727 1.00000
  H2 H 0.34194 0.06950 0.10273 1.00000
  H3 H 0.07041 0.70095 0.56532 1.00000
  H4 H 0.92959 0.29905 0.43468 1.00000
  H5 H 0.47005 0.67608 0.88326 1.00000
  H6 H 0.52995 0.32392 0.11674 1.00000
  H7 H 0.70199 0.81124 0.50544 1.00000
  H8 H 0.29801 0.18876 0.49456 1.00000
  H9 H 0.94256 0.71351 0.12474 1.00000
  H10 H 0.05744 0.28649 0.87526 1.00000
  H11 H 0.29772 0.75649 0.34023 1.00000
  H12 H 0.70228 0.24351 0.65977 1.00000
  Pd1 Pd 0.18353 0.84479 0.10368 1.00000
  Pd2 Pd 0.81647 0.15521 0.89632 1.00000
  Pd3 Pd 0.59724 0.59063 0.30097 1.00000
  Pd4 Pd 0.40276 0.40937 0.69903 1.00000
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