Navigation

HEAS Data Platform · Materials Science Database

Pa3Ta2Al7

Alexandria ALEX

Alex-ID: agm101201265 · Space group: R-3m (#166)

Basic Information

Formula
Pa3Ta2Al7
Alex-ID
agm101201265
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
233.04
ų
Cell a
9.7532
Å
Cell b
9.7532
Å
Cell c
9.7532
Å
α angle
32.12
°
β angle
32.12
°
γ angle
32.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Ta2Al7
Pa
3.00 · 25.0%
Ta
2.00 · 16.7%
Al
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1009
eV/atom
Formation energy
-0.1946
eV/atom
Corrected total energy
-80.7559
eV
Raw total energy
-80.7559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3467
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Ta2Al PaAl2

Computed at

2025-05-15 09:58:52

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: agm101201265).

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 agm101201265
data_agm101201265
_cell_length_a     9.75316
_cell_length_b     9.75316
_cell_length_c     9.75316
_cell_angle_alpha  32.11769
_cell_angle_beta   32.11769
_cell_angle_gamma  32.11769
_cell_volume       233.04441
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Pa2 Pa 0.84791 0.84791 0.84791 1.00000
  Pa3 Pa 0.15209 0.15209 0.15209 1.00000
  Ta1 Ta 0.66421 0.66421 0.66421 1.00000
  Ta2 Ta 0.33579 0.33579 0.33579 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.41402 0.41402 0.92232 1.00000
  Al3 Al 0.92232 0.41402 0.41402 1.00000
  Al4 Al 0.41402 0.92232 0.41402 1.00000
  Al5 Al 0.58598 0.58598 0.07768 1.00000
  Al6 Al 0.58598 0.07768 0.58598 1.00000
  Al7 Al 0.07768 0.58598 0.58598 1.00000
Get direct link