Navigation

HEAS Data Platform · Materials Science Database

Ta2HPtRh

Alexandria ALEX

Alex-ID: agm007201299 · Space group: P2_1/m (#11)

Basic Information

Formula
Ta2HPtRh
Alex-ID
agm007201299
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
144.32
ų
Cell a
2.8606
Å
Cell b
7.1217
Å
Cell c
7.2917
Å
α angle
76.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2HPtRh
Ta
4.00 · 40.0%
H
2.00 · 20.0%
Pt
2.00 · 20.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2177
eV/atom
Formation energy
-0.2869
eV/atom
Corrected total energy
-83.6382
eV
Raw total energy
-83.6382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
6.9871
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_101_spg12

Decomposition

Ta2H2Pt TaPt TaRh2

Computed at

2024-03-26 12:56:37.002281

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: agm007201299).

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 agm007201299
data_agm007201299
_cell_length_a     2.86057
_cell_length_b     7.12166
_cell_length_c     7.29167
_cell_angle_alpha  76.30333
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       144.32166
_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 0.25000 0.43888 0.81158 1.00000
  Ta2 Ta 0.25000 0.18906 0.43749 1.00000
  Ta3 Ta 0.75000 0.56112 0.18842 1.00000
  Ta4 Ta 0.75000 0.81094 0.56251 1.00000
  H1 H 0.75000 0.53306 0.62553 1.00000
  H2 H 0.25000 0.46694 0.37447 1.00000
  Pt1 Pt 0.75000 0.11569 0.76668 1.00000
  Pt2 Pt 0.25000 0.88431 0.23332 1.00000
  Rh1 Rh 0.75000 0.22879 0.10596 1.00000
  Rh2 Rh 0.25000 0.77121 0.89404 1.00000
Get direct link