Navigation

HEAS Data Platform · Materials Science Database

Tb(HPt2)3

Alexandria ALEX

Alex-ID: agm007333913 · Space group: P1 (#1)

Basic Information

Formula
Tb(HPt2)3
Alex-ID
agm007333913
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
130.47
ų
Cell a
4.9862
Å
Cell b
5.1425
Å
Cell c
5.3204
Å
α angle
97.44
°
β angle
93.80
°
γ angle
104.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(HPt2)3
Tb
1.00 · 10.0%
H
3.00 · 30.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0772
eV/atom
Formation energy
-0.3505
eV/atom
Corrected total energy
-54.3845
eV
Raw total energy
-54.3845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1133
eV
DOS at Fermi level
4.5385
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_841_spg148

Decomposition

Tb2HPt6 Tb(H3Pt)4 Pt

Computed at

2024-03-15 17:29:56.989651

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: agm007333913).

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 agm007333913
data_agm007333913
_cell_length_a     4.98616
_cell_length_b     5.14247
_cell_length_c     5.32043
_cell_angle_alpha  97.43659
_cell_angle_beta   93.80325
_cell_angle_gamma  104.17818
_cell_volume       130.47032
_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
  Tb1 Tb 0.26845 0.13884 0.75635 1.00000
  H1 H 0.26407 0.64215 0.76453 1.00000
  H2 H 0.79636 0.20854 0.73259 1.00000
  H3 H 0.09319 0.16171 0.16679 1.00000
  Pt1 Pt 0.38554 0.42843 0.32357 1.00000
  Pt2 Pt 0.82007 0.32630 0.07368 1.00000
  Pt3 Pt 0.15384 0.84534 0.21248 1.00000
  Pt4 Pt 0.69147 0.95664 0.44722 1.00000
  Pt5 Pt 0.92708 0.53767 0.59691 1.00000
  Pt6 Pt 0.59993 0.75441 0.92589 1.00000
Get direct link