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V11Pd

Alexandria ALEX

Alex-ID: agm064584233 · Space group: Immm (#71)

Basic Information

Formula
V11Pd
Alex-ID
agm064584233
Elements
2
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
162.86
ų
Cell a
7.2999
Å
Cell b
7.2999
Å
Cell c
7.2999
Å
α angle
145.72
°
β angle
131.35
°
γ angle
60.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V11Pd
V
11.00 · 91.7%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.0730
eV/atom
Corrected total energy
-106.3732
eV
Raw total energy
-106.3732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4715
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB11_7_spg119

Decomposition

V15Pd V7Pd

Computed at

2024-11-01 11:03:23.481946

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: agm064584233).

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 agm064584233
data_agm064584233
_cell_length_a     7.29995
_cell_length_b     7.29995
_cell_length_c     7.29995
_cell_angle_alpha  145.72287
_cell_angle_beta   131.34847
_cell_angle_gamma  60.85903
_cell_volume       162.86475
_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
  V1 V 0.07131 0.82836 0.24294 1.00000
  V2 V 0.58542 0.82836 0.75706 1.00000
  V3 V 0.23832 0.50000 0.73832 1.00000
  V4 V 0.76168 0.50000 0.26168 1.00000
  V5 V 0.41458 0.17164 0.24294 1.00000
  V6 V 0.92869 0.17164 0.75706 1.00000
  V7 V 0.66691 0.66691 0.00000 1.00000
  V8 V 0.83454 0.33454 0.50000 1.00000
  V9 V 0.00000 0.00000 0.00000 1.00000
  V10 V 0.16546 0.66546 0.50000 1.00000
  V11 V 0.33309 0.33309 0.00000 1.00000
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
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