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Ta4Nb3Pd2

Alexandria ALEX

Alex-ID: agm005657200 · Space group: P-1 (#2)

Basic Information

Formula
Ta4Nb3Pd2
Alex-ID
agm005657200
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
324.14
ų
Cell a
5.6305
Å
Cell b
11.4546
Å
Cell c
6.0076
Å
α angle
73.99
°
β angle
75.99
°
γ angle
61.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4Nb3Pd2
Ta
8.00 · 44.4%
Nb
6.00 · 33.3%
Pd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2731
eV/atom
Formation energy
0.0833
eV/atom
Corrected total energy
-174.5123
eV
Raw total energy
-174.5123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
18.2160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1194_spg2

Decomposition

Ta4Nb4Pd TaNbPd Ta7Pd

Computed at

2023-06-27 12:23:28.720202

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: agm005657200).

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 agm005657200
data_agm005657200
_cell_length_a     5.63046
_cell_length_b     11.45461
_cell_length_c     6.00758
_cell_angle_alpha  73.99183
_cell_angle_beta   75.98712
_cell_angle_gamma  61.38186
_cell_volume       324.14014
_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
  Ta1 Ta 0.47458 0.24983 0.98254 1.00000
  Ta2 Ta 0.96151 0.02354 0.74701 1.00000
  Ta3 Ta 0.52542 0.75017 0.01746 1.00000
  Ta4 Ta 0.03849 0.97646 0.25299 1.00000
  Ta5 Ta 0.99920 0.50015 0.24361 1.00000
  Ta6 Ta 0.55821 0.73857 0.49910 1.00000
  Ta7 Ta 0.00080 0.49985 0.75639 1.00000
  Ta8 Ta 0.44179 0.26143 0.50090 1.00000
  Nb1 Nb 0.04410 0.21391 0.93075 1.00000
  Nb2 Nb 0.47788 0.00762 0.75720 1.00000
  Nb3 Nb 0.95590 0.78609 0.06925 1.00000
  Nb4 Nb 0.52212 0.99238 0.24280 1.00000
  Nb5 Nb 0.69726 0.39753 0.62226 1.00000
  Nb6 Nb 0.30274 0.60247 0.37774 1.00000
  Pd1 Pd 0.65927 0.40584 0.14437 1.00000
  Pd2 Pd 0.92777 0.79829 0.60774 1.00000
  Pd3 Pd 0.34073 0.59416 0.85563 1.00000
  Pd4 Pd 0.07223 0.20171 0.39226 1.00000
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