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U2FeH2Pd9

Alexandria ALEX

Alex-ID: agm006459249 · Space group: Amm2 (#38)

Basic Information

Formula
U2FeH2Pd9
Alex-ID
agm006459249
Elements
4
Sites
14
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
209.07
ų
Cell a
5.1090
Å
Cell b
5.1090
Å
Cell c
9.0585
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2FeH2Pd9
U
2.00 · 14.3%
Fe
1.00 · 7.1%
H
2.00 · 14.3%
Pd
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1131
eV/atom
Formation energy
-0.2694
eV/atom
Corrected total energy
-88.0257
eV
Raw total energy
-88.0257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
25.3152
Total magnetisation
6.5210
μB

Additional Information

Prototype ID

AB2C2D9_62_spg6

Decomposition

UPd5 UFeH6 FeH

Computed at

2024-02-26 21:45:35

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: agm006459249).

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 agm006459249
data_agm006459249
_cell_length_a     5.10896
_cell_length_b     5.10896
_cell_length_c     9.05855
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.84457
_cell_volume       209.06581
_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
  U1 U 0.00232 0.00232 0.72251 1.00000
  U2 U 0.00232 0.00232 0.27749 1.00000
  Fe1 Fe 0.53588 0.53588 0.50000 1.00000
  H1 H 0.00018 0.00018 0.00000 1.00000
  H2 H 0.85403 0.85403 0.50000 1.00000
  Pd1 Pd 0.33445 0.66341 0.75398 1.00000
  Pd2 Pd 0.33445 0.66341 0.24602 1.00000
  Pd3 Pd 0.65806 0.65806 0.00000 1.00000
  Pd4 Pd 0.66341 0.33445 0.75398 1.00000
  Pd5 Pd 0.45397 0.00457 0.50000 1.00000
  Pd6 Pd 0.00807 0.35781 0.00000 1.00000
  Pd7 Pd 0.35781 0.00807 0.00000 1.00000
  Pd8 Pd 0.66341 0.33445 0.24602 1.00000
  Pd9 Pd 0.00457 0.45397 0.50000 1.00000
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