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Tb(PaPt2)3

Alexandria ALEX

Alex-ID: agm006036366 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Tb(PaPt2)3
Alex-ID
agm006036366
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
436.56
ų
Cell a
3.9888
Å
Cell b
11.4389
Å
Cell c
10.3989
Å
α angle
113.06
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(PaPt2)3
Tb
2.00 · 10.0%
Pa
6.00 · 30.0%
Pt
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2088
eV/atom
Formation energy
-0.8611
eV/atom
Corrected total energy
-156.5352
eV
Raw total energy
-156.5352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
19.8726
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1554_spg11

Decomposition

TbPaPt2 PaPt2

Computed at

2023-09-22 22:37:06

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: agm006036366).

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 agm006036366
data_agm006036366
_cell_length_a     3.98876
_cell_length_b     11.43888
_cell_length_c     10.39890
_cell_angle_alpha  113.05893
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       436.56076
_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 0.67001 0.78507 1.00000
  Tb2 Tb 0.75000 0.32999 0.21493 1.00000
  Pa1 Pa 0.25000 0.34984 0.77172 1.00000
  Pa2 Pa 0.75000 0.65016 0.22828 1.00000
  Pa3 Pa 0.25000 0.81955 0.56082 1.00000
  Pa4 Pa 0.75000 0.18045 0.43918 1.00000
  Pa5 Pa 0.25000 0.92330 0.19402 1.00000
  Pa6 Pa 0.75000 0.07670 0.80598 1.00000
  Pt1 Pt 0.25000 0.09015 0.58298 1.00000
  Pt2 Pt 0.75000 0.90985 0.41702 1.00000
  Pt3 Pt 0.25000 0.22929 0.98460 1.00000
  Pt4 Pt 0.75000 0.77071 0.01540 1.00000
  Pt5 Pt 0.25000 0.59432 0.02008 1.00000
  Pt6 Pt 0.75000 0.40568 0.97992 1.00000
  Pt7 Pt 0.25000 0.55617 0.35099 1.00000
  Pt8 Pt 0.75000 0.44383 0.64901 1.00000
  Pt9 Pt 0.25000 0.35330 0.43830 1.00000
  Pt10 Pt 0.75000 0.64670 0.56170 1.00000
  Pt11 Pt 0.25000 0.94267 0.87957 1.00000
  Pt12 Pt 0.75000 0.05733 0.12043 1.00000
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