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Y2ThP3

Alexandria ALEX

Alex-ID: agm005644017 · Space group: C2/m (#12)

Basic Information

Formula
Y2ThP3
Alex-ID
agm005644017
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.80
ų
Cell a
4.0272
Å
Cell b
8.0955
Å
Cell c
9.8747
Å
α angle
108.40
°
β angle
90.00
°
γ angle
104.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2ThP3
Y
4.00 · 33.3%
Th
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2205
eV/atom
Formation energy
-1.3987
eV/atom
Corrected total energy
-89.9411
eV
Raw total energy
-89.9411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0292
eV
DOS at Fermi level
4.7614
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_65_spg12

Decomposition

YTh4P5 Y3ThP4

Computed at

2023-08-24 08:34:54.005023

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: agm005644017).

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 agm005644017
data_agm005644017
_cell_length_a     4.02724
_cell_length_b     8.09553
_cell_length_c     9.87468
_cell_angle_alpha  108.39809
_cell_angle_beta   90.00000
_cell_angle_gamma  104.40251
_cell_volume       294.80286
_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 0.16935 0.33870 0.33529 1.00000
  Y2 Y 0.83065 0.66130 0.66471 1.00000
  Y3 Y 0.32980 0.65960 0.16414 1.00000
  Y4 Y 0.67020 0.34040 0.83586 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.00000 0.50000 1.00000
  P1 P 0.97056 0.94112 0.19470 1.00000
  P2 P 0.02944 0.05888 0.80530 1.00000
  P3 P 0.69531 0.39062 0.13996 1.00000
  P4 P 0.30469 0.60938 0.86004 1.00000
  P5 P 0.35953 0.71906 0.47307 1.00000
  P6 P 0.64047 0.28094 0.52693 1.00000
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