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Tb3SnHPt

Alexandria ALEX

Alex-ID: agm006940643 · Space group: P2_1/m (#11)

Basic Information

Formula
Tb3SnHPt
Alex-ID
agm006940643
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
276.36
ų
Cell a
4.3757
Å
Cell b
8.0460
Å
Cell c
8.4283
Å
α angle
68.65
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3SnHPt
Tb
6.00 · 50.0%
Sn
2.00 · 16.7%
H
2.00 · 16.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0886
eV/atom
Formation energy
-0.8339
eV/atom
Corrected total energy
-64.4620
eV
Raw total energy
-64.4620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0380
eV
DOS at Fermi level
7.2596
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_340_spg11

Decomposition

Tb10Sn6H TbPt Tb5Sn4 TbH2

Computed at

2024-04-17 21:08:08.344068

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: agm006940643).

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 agm006940643
data_agm006940643
_cell_length_a     4.37566
_cell_length_b     8.04600
_cell_length_c     8.42826
_cell_angle_alpha  68.64898
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.36447
_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 0.25000 0.82931 0.56665 1.00000
  Tb2 Tb 0.75000 0.83647 0.89819 1.00000
  Tb3 Tb 0.75000 0.43824 0.73984 1.00000
  Tb4 Tb 0.75000 0.17069 0.43335 1.00000
  Tb5 Tb 0.25000 0.56176 0.26016 1.00000
  Tb6 Tb 0.25000 0.16353 0.10181 1.00000
  Sn1 Sn 0.75000 0.84046 0.28146 1.00000
  Sn2 Sn 0.25000 0.15954 0.71854 1.00000
  H1 H 0.25000 0.11183 0.38145 1.00000
  H2 H 0.75000 0.88817 0.61855 1.00000
  Pt1 Pt 0.25000 0.57722 0.89827 1.00000
  Pt2 Pt 0.75000 0.42278 0.10173 1.00000
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