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Tb(YPt)2

Alexandria ALEX

Alex-ID: agm005899666 · Space group: Cmcm (#63)

Basic Information

Formula
Tb(YPt)2
Alex-ID
agm005899666
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
253.30
ų
Cell a
3.7857
Å
Cell b
4.4841
Å
Cell c
15.0411
Å
α angle
90.00
°
β angle
97.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(YPt)2
Tb
2.00 · 20.0%
Y
4.00 · 40.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0932
eV/atom
Formation energy
-0.9645
eV/atom
Corrected total energy
-69.1142
eV
Raw total energy
-69.1142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
9.0093
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C2_2872_spg63

Decomposition

Y2Pt TbPt

Computed at

2023-08-04 13:16:39.458712

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: agm005899666).

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 agm005899666
data_agm005899666
_cell_length_a     3.78570
_cell_length_b     4.48409
_cell_length_c     15.04107
_cell_angle_alpha  90.00000
_cell_angle_beta   97.22959
_cell_angle_gamma  90.00000
_cell_volume       253.29900
_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 0.37298 0.25000 0.74596 1.00000
  Tb2 Tb 0.62702 0.75000 0.25404 1.00000
  Y1 Y 0.04863 0.25000 0.09727 1.00000
  Y2 Y 0.95137 0.75000 0.90273 1.00000
  Y3 Y 0.71881 0.25000 0.43763 1.00000
  Y4 Y 0.28119 0.75000 0.56237 1.00000
  Pt1 Pt 0.14699 0.25000 0.29398 1.00000
  Pt2 Pt 0.85301 0.75000 0.70602 1.00000
  Pt3 Pt 0.46852 0.25000 0.93704 1.00000
  Pt4 Pt 0.53148 0.75000 0.06296 1.00000
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