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ThV2(H4Pd)3

Alexandria ALEX

Alex-ID: agm006545320 · Space group: P1 (#1)

Basic Information

Formula
ThV2(H4Pd)3
Alex-ID
agm006545320
Elements
4
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
149.77
ų
Cell a
5.2764
Å
Cell b
5.1823
Å
Cell c
6.2317
Å
α angle
103.29
°
β angle
113.36
°
γ angle
93.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThV2(H4Pd)3
Th
1.00 · 5.6%
V
2.00 · 11.1%
H
12.00 · 66.7%
Pd
3.00 · 16.7%

Energy & Stability

Energy above hull
0.0994
eV/atom
Formation energy
-0.2243
eV/atom
Corrected total energy
-84.1528
eV
Raw total energy
-84.1528
eV

Electronic Structure

Indirect band gap
0.0204
eV
Direct band gap
0.1861
eV
DOS at Fermi level
2.9631
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_463_spg1

Decomposition

ThH4Pd3 Th4H15 VH2 H4Pd

Computed at

2024-02-26 10:36:40

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: agm006545320).

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 agm006545320
data_agm006545320
_cell_length_a     5.27636
_cell_length_b     5.18228
_cell_length_c     6.23169
_cell_angle_alpha  103.28813
_cell_angle_beta   113.36176
_cell_angle_gamma  93.96977
_cell_volume       149.76670
_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
  Th1 Th 0.88303 0.88104 0.00974 1.00000
  V1 V 0.50706 0.70444 0.36566 1.00000
  V2 V 0.55185 0.28844 0.61544 1.00000
  H1 H 0.23765 0.35868 0.65861 1.00000
  H2 H 0.74816 0.57553 0.60446 1.00000
  H3 H 0.31340 0.96986 0.42788 1.00000
  H4 H 0.48326 0.12011 0.82860 1.00000
  H5 H 0.15620 0.61946 0.18998 1.00000
  H6 H 0.51270 0.54590 0.81169 1.00000
  H7 H 0.80647 0.71482 0.30514 1.00000
  H8 H 0.32879 0.38753 0.35610 1.00000
  H9 H 0.73015 0.99587 0.62956 1.00000
  H10 H 0.43274 0.79905 0.08118 1.00000
  H11 H 0.85017 0.39982 0.88095 1.00000
  H12 H 0.42869 0.48464 0.09045 1.00000
  Pd1 Pd 0.06050 0.03596 0.61312 1.00000
  Pd2 Pd 0.01097 0.46932 0.40561 1.00000
  Pd3 Pd 0.45820 0.14954 0.12583 1.00000
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