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TbNi2Pt3

Alexandria ALEX

Alex-ID: agm033190060 · Space group: Cmmm (#65)

Basic Information

Formula
TbNi2Pt3
Alex-ID
agm033190060
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
99.37
ų
Cell a
5.2579
Å
Cell b
5.2579
Å
Cell c
4.2875
Å
α angle
90.00
°
β angle
90.00
°
γ angle
123.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNi2Pt3
Tb
1.00 · 16.7%
Ni
2.00 · 33.3%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0502
eV/atom
Formation energy
-0.6049
eV/atom
Corrected total energy
-38.0934
eV
Raw total energy
-38.0934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3606
Total magnetisation
-0.0028
μB

Additional Information

Prototype ID

AB2C3_495_spg1

Decomposition

TbPt3 Ni

Computed at

2024-09-13 13:33:45.195043

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: agm033190060).

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 agm033190060
data_agm033190060
_cell_length_a     5.25794
_cell_length_b     5.25794
_cell_length_c     4.28754
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  123.03530
_cell_volume       99.37055
_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 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Pt1 Pt 0.17793 0.82207 0.00000 1.00000
  Pt2 Pt 0.82207 0.17793 0.00000 1.00000
  Pt3 Pt 0.00000 0.00000 0.50000 1.00000
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