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YThNb2

Alexandria ALEX

Alex-ID: agm045589094 · Space group: C2/m (#12)

Basic Information

Formula
YThNb2
Alex-ID
agm045589094
Elements
3
Sites
4
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
99.63
ų
Cell a
5.5453
Å
Cell b
5.5453
Å
Cell c
5.2748
Å
α angle
68.91
°
β angle
68.91
°
γ angle
41.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YThNb2
Y
1.00 · 25.0%
Th
1.00 · 25.0%
Nb
2.00 · 50.0%

Energy & Stability

Energy above hull
0.3705
eV/atom
Formation energy
0.3636
eV/atom
Corrected total energy
-32.5705
eV
Raw total energy
-32.5705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_11_spg8

Decomposition

Y2Th3 Y2Th Nb

Computed at

2024-10-23 00:35:41.959877

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: agm045589094).

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 agm045589094
data_agm045589094
_cell_length_a     5.54529
_cell_length_b     5.54529
_cell_length_c     5.27476
_cell_angle_alpha  68.90507
_cell_angle_beta   68.90507
_cell_angle_gamma  41.72827
_cell_volume       99.63041
_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
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.25539 0.25539 0.19011 1.00000
  Nb2 Nb 0.74461 0.74461 0.80989 1.00000
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