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Tb10Sb2HPt4

Alexandria ALEX

Alex-ID: agm073030682 · Space group: I-42m (#121)

Basic Information

Formula
Tb10Sb2HPt4
Alex-ID
agm073030682
Elements
4
Sites
17
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
417.68
ų
Cell a
8.8748
Å
Cell b
8.8748
Å
Cell c
8.8748
Å
α angle
128.38
°
β angle
128.38
°
γ angle
76.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb10Sb2HPt4
Tb
10.00 · 58.8%
Sb
2.00 · 11.8%
H
1.00 · 5.9%
Pt
4.00 · 23.5%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-0.9837
eV/atom
Corrected total energy
-98.8835
eV
Raw total energy
-98.8835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D10_65_spg121

Decomposition

Tb5Pt3 Tb5Sb2Pt TbPt TbH2

Computed at

2024-10-29 03:00:24

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: agm073030682).

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 agm073030682
data_agm073030682
_cell_length_a     8.87483
_cell_length_b     8.87483
_cell_length_c     8.87483
_cell_angle_alpha  128.37589
_cell_angle_beta   128.37589
_cell_angle_gamma  76.01689
_cell_volume       417.67663
_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 0.54799 0.54799 0.31560 1.00000
  Tb2 Tb 0.45201 0.76761 0.00000 1.00000
  Tb3 Tb 0.23239 0.23239 0.68440 1.00000
  Tb4 Tb 0.76761 0.45201 0.00000 1.00000
  Tb5 Tb 0.26903 0.26903 0.31307 1.00000
  Tb6 Tb 0.73097 0.04404 0.00000 1.00000
  Tb7 Tb 0.95596 0.95596 0.68693 1.00000
  Tb8 Tb 0.04404 0.73097 0.00000 1.00000
  Tb9 Tb 0.75000 0.25000 0.50000 1.00000
  Tb10 Tb 0.25000 0.75000 0.50000 1.00000
  Sb1 Sb 0.50000 0.00000 0.50000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.88812 0.88812 0.27773 1.00000
  Pt2 Pt 0.11188 0.38961 0.00000 1.00000
  Pt3 Pt 0.61039 0.61039 0.72227 1.00000
  Pt4 Pt 0.38961 0.11188 0.00000 1.00000
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