Navigation

HEAS Data Platform · Materials Science Database

Ta2CuHPt

Alexandria ALEX

Alex-ID: agm007201180 · Space group: P-1 (#2)

Basic Information

Formula
Ta2CuHPt
Alex-ID
agm007201180
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
133.73
ų
Cell a
4.4240
Å
Cell b
5.4731
Å
Cell c
5.7103
Å
α angle
104.55
°
β angle
90.50
°
γ angle
91.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2CuHPt
Ta
4.00 · 40.0%
Cu
2.00 · 20.0%
H
2.00 · 20.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1141
eV/atom
Formation energy
-0.2362
eV/atom
Corrected total energy
-76.7477
eV
Raw total energy
-76.7477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0242
eV
DOS at Fermi level
6.8751
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_2137_spg11

Decomposition

TaPt TaH Cu

Computed at

2024-03-26 11:29:00.027131

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: agm007201180).

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 agm007201180
data_agm007201180
_cell_length_a     4.42398
_cell_length_b     5.47310
_cell_length_c     5.71026
_cell_angle_alpha  104.54724
_cell_angle_beta   90.50011
_cell_angle_gamma  91.95990
_cell_volume       133.72978
_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 0.72634 0.17936 0.42489 1.00000
  Ta2 Ta 0.72596 0.17603 0.91965 1.00000
  Ta3 Ta 0.27366 0.82064 0.57511 1.00000
  Ta4 Ta 0.27404 0.82397 0.08035 1.00000
  Cu1 Cu 0.25094 0.36981 0.21615 1.00000
  Cu2 Cu 0.74906 0.63019 0.78385 1.00000
  H1 H 0.00221 0.10127 0.15900 1.00000
  H2 H 0.99779 0.89873 0.84100 1.00000
  Pt1 Pt 0.23955 0.36024 0.71348 1.00000
  Pt2 Pt 0.76045 0.63976 0.28652 1.00000
Get direct link