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TaAsPt

Alexandria ALEX

Alex-ID: agm002199029 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
TaAsPt
Alex-ID
agm002199029
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
202.16
ų
Cell a
4.3310
Å
Cell b
4.3310
Å
Cell c
12.4448
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaAsPt
As
4.00 · 33.3%
Pt
4.00 · 33.3%
Ta
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3906
eV/atom
Formation energy
-0.2266
eV/atom
Corrected total energy
-93.0799
eV
Raw total energy
-93.0799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9388
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_28_spg194

Decomposition

TaPt2 TaAs As2Pt

Computed at

2018-11-18 16:03:07

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: agm002199029).

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 agm002199029
data_agm002199029
_cell_length_a     4.33102
_cell_length_b     4.33102
_cell_length_c     12.44484
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       202.16224
_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
  As1 As 0.66667 0.33333 0.09549 1.00000
  As2 As 0.33333 0.66667 0.59549 1.00000
  As3 As 0.33333 0.66667 0.90451 1.00000
  As4 As 0.66667 0.33333 0.40451 1.00000
  Pt1 Pt 0.66667 0.33333 0.64304 1.00000
  Pt2 Pt 0.33333 0.66667 0.14304 1.00000
  Pt3 Pt 0.33333 0.66667 0.35696 1.00000
  Pt4 Pt 0.66667 0.33333 0.85696 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.00000 0.00000 0.50000 1.00000
  Ta3 Ta 0.00000 0.00000 0.75000 1.00000
  Ta4 Ta 0.00000 0.00000 0.25000 1.00000
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