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Y8ThP4

Alexandria ALEX

Alex-ID: agm097965028 · Space group: Pm (#6)

Basic Information

Formula
Y8ThP4
Alex-ID
agm097965028
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
366.59
ų
Cell a
3.8832
Å
Cell b
10.3202
Å
Cell c
10.5615
Å
α angle
60.01
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8ThP4
Y
8.00 · 61.5%
Th
1.00 · 7.7%
P
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1755
eV/atom
Formation energy
-0.8394
eV/atom
Corrected total energy
-91.6779
eV
Raw total energy
-91.6779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
14.0571
Total magnetisation
1.7760
μB

Additional Information

Prototype ID

AB4C8_1597_spg6

Decomposition

Y6P5 Y2Th Y

Computed at

2025-06-18 03:37:18

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: agm097965028).

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 agm097965028
data_agm097965028
_cell_length_a     3.88323
_cell_length_b     10.32016
_cell_length_c     10.56153
_cell_angle_alpha  60.00928
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99266
_cell_volume       366.58748
_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 0.23079 0.29006 0.01596 1.00000
  Y2 Y 0.23057 0.68205 0.31945 1.00000
  Y3 Y 0.73040 0.58807 0.69469 1.00000
  Y4 Y 0.73069 0.98278 0.65283 1.00000
  Y5 Y 0.73109 0.99579 0.34595 1.00000
  Y6 Y 0.73069 0.38614 0.29343 1.00000
  Y7 Y 0.23071 0.27685 0.65061 1.00000
  Y8 Y 0.23069 0.69064 0.96074 1.00000
  Th1 Th 0.73112 0.98882 0.97733 1.00000
  P1 P 0.23112 0.98539 0.17334 1.00000
  P2 P 0.73073 0.48486 0.99444 1.00000
  P3 P 0.73062 0.48765 0.49372 1.00000
  P4 P 0.23079 0.16089 0.42750 1.00000
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