Navigation

HEAS Data Platform · Materials Science Database

Y5ThP6

Alexandria ALEX

Alex-ID: agm025556580 · Space group: C2/m (#12)

Basic Information

Formula
Y5ThP6
Alex-ID
agm025556580
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.69
ų
Cell a
9.0255
Å
Cell b
9.0255
Å
Cell c
8.0744
Å
α angle
77.05
°
β angle
102.95
°
γ angle
154.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5ThP6
Y
5.00 · 41.7%
Th
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-1.6285
eV/atom
Corrected total energy
-91.7394
eV
Raw total energy
-91.7394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_264_spg12

Decomposition

Y5ThP6

Computed at

2025-02-22 01:13:27

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: agm025556580).

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 agm025556580
data_agm025556580
_cell_length_a     9.02547
_cell_length_b     9.02547
_cell_length_c     8.07443
_cell_angle_alpha  77.05401
_cell_angle_beta   102.94599
_cell_angle_gamma  154.09209
_cell_volume       279.68535
_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
  Y2 Y 0.83236 0.16764 0.16917 1.00000
  Y3 Y 0.16764 0.83236 0.83083 1.00000
  Y4 Y 0.83137 0.16863 0.66305 1.00000
  Y5 Y 0.16863 0.83137 0.33695 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  P1 P 0.33227 0.66773 0.91636 1.00000
  P2 P 0.66642 0.33358 0.58315 1.00000
  P3 P 0.66773 0.33227 0.08364 1.00000
  P4 P 0.00034 0.99966 0.25423 1.00000
  P5 P 0.99966 0.00034 0.74577 1.00000
  P6 P 0.33358 0.66642 0.41685 1.00000
Get direct link