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YbPa2Tc3

Alexandria ALEX

Alex-ID: agm102201680 · Space group: P6/mmm (#191)

Basic Information

Formula
YbPa2Tc3
Alex-ID
agm102201680
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
131.50
ų
Cell a
6.1230
Å
Cell b
6.1230
Å
Cell c
4.0500
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbPa2Tc3
Yb
1.00 · 16.7%
Pa
2.00 · 33.3%
Tc
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0725
eV/atom
Formation energy
-0.1247
eV/atom
Corrected total energy
-52.3695
eV
Raw total energy
-52.3695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.0996
Total magnetisation
0.2963
μB

Additional Information

Prototype ID

AB2C3_4953_spg5

Decomposition

PaTc2 Yb PaTc

Computed at

2025-04-13 20:00:55

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: agm102201680).

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 agm102201680
data_agm102201680
_cell_length_a     6.12300
_cell_length_b     6.12300
_cell_length_c     4.04998
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       131.49591
_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
  Yb1 Yb 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.66667 0.33333 0.00000 1.00000
  Pa2 Pa 0.33333 0.66667 0.00000 1.00000
  Tc1 Tc 0.50000 0.50000 0.50000 1.00000
  Tc2 Tc 0.50000 0.00000 0.50000 1.00000
  Tc3 Tc 0.00000 0.50000 0.50000 1.00000
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