Navigation

HEAS Data Platform · Materials Science Database

Ca8VPd4

Alexandria ALEX

Alex-ID: agm097986643 · Space group: Pm (#6)

Basic Information

Formula
Ca8VPd4
Alex-ID
agm097986643
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
379.25
ų
Cell a
4.3639
Å
Cell b
10.5470
Å
Cell c
9.6060
Å
α angle
59.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8VPd4
Ca
8.00 · 61.5%
V
1.00 · 7.7%
Pd
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2263
eV/atom
Formation energy
-0.2878
eV/atom
Corrected total energy
-49.6483
eV
Raw total energy
-49.6483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
8.1095
Total magnetisation
3.6725
μB

Additional Information

Prototype ID

AB4C8_161_spg1

Decomposition

Ca7Pd3 Ca3Pd2 V

Computed at

2025-06-07 04:38:07

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: agm097986643).

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 agm097986643
data_agm097986643
_cell_length_a     4.36392
_cell_length_b     10.54697
_cell_length_c     9.60599
_cell_angle_alpha  59.06846
_cell_angle_beta   90.00016
_cell_angle_gamma  90.00163
_cell_volume       379.24856
_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
  Ca1 Ca 0.26925 0.27807 0.20887 1.00000
  Ca2 Ca 0.26927 0.71202 0.09319 1.00000
  Ca3 Ca 0.26928 0.63939 0.54135 1.00000
  Ca4 Ca 0.26923 0.07103 0.67147 1.00000
  Ca5 Ca 0.76920 0.94803 0.26942 1.00000
  Ca6 Ca 0.76928 0.41172 0.43628 1.00000
  Ca7 Ca 0.76924 0.34696 0.87058 1.00000
  Ca8 Ca 0.76919 0.77661 0.74391 1.00000
  V1 V 0.26916 0.08204 0.98182 1.00000
  Pd1 Pd 0.76920 0.96594 0.93786 1.00000
  Pd2 Pd 0.76927 0.50307 0.08236 1.00000
  Pd3 Pd 0.26927 0.33213 0.67897 1.00000
  Pd4 Pd 0.26916 0.93299 0.48393 1.00000
Get direct link