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TbCu(H2Pt)2

Alexandria ALEX

Alex-ID: agm007129187 · Space group: C2 (#5)

Basic Information

Formula
TbCu(H2Pt)2
Alex-ID
agm007129187
Elements
4
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
85.40
ų
Cell a
4.9474
Å
Cell b
4.9474
Å
Cell c
4.4645
Å
α angle
68.81
°
β angle
68.81
°
γ angle
104.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCu(H2Pt)2
Tb
1.00 · 12.5%
Cu
1.00 · 12.5%
H
4.00 · 50.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1142
eV/atom
Formation energy
-0.3728
eV/atom
Corrected total energy
-36.9100
eV
Raw total energy
-36.9100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3423
eV
DOS at Fermi level
0.7220
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_469_spg23

Decomposition

Tb(HPt)3 Tb(H3Pt)4 TbH3Pt Cu

Computed at

2024-03-15 17:37:43.019315

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: agm007129187).

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 agm007129187
data_agm007129187
_cell_length_a     4.94740
_cell_length_b     4.94740
_cell_length_c     4.46455
_cell_angle_alpha  68.80836
_cell_angle_beta   68.80836
_cell_angle_gamma  104.48297
_cell_volume       85.40088
_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 0.52041 0.47959 0.00000 1.00000
  Cu1 Cu 0.79643 0.20357 0.50000 1.00000
  H1 H 0.03376 0.42926 0.97183 1.00000
  H2 H 0.93402 0.67264 0.34890 1.00000
  H3 H 0.32736 0.06598 0.65110 1.00000
  H4 H 0.57074 0.96624 0.02817 1.00000
  Pt1 Pt 0.96964 0.03036 0.00000 1.00000
  Pt2 Pt 0.23439 0.76561 0.50000 1.00000
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