Navigation

HEAS Data Platform · Materials Science Database

Pm4Y5Th2

Alexandria ALEX

Alex-ID: agm005641544 · Space group: C2/m (#12)

Basic Information

Formula
Pm4Y5Th2
Alex-ID
agm005641544
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
363.63
ų
Cell a
3.6049
Å
Cell b
9.5253
Å
Cell c
15.2905
Å
α angle
79.73
°
β angle
135.04
°
γ angle
100.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Y5Th2
Pm
4.00 · 36.4%
Y
5.00 · 45.5%
Th
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
0.0254
eV/atom
Corrected total energy
-65.8832
eV
Raw total energy
-65.8832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9968
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_523_spg12

Decomposition

Pm5Y Y2Th3 PmY2

Computed at

2023-06-22 20:28:53.641035

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: agm005641544).

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 agm005641544
data_agm005641544
_cell_length_a     3.60494
_cell_length_b     9.52530
_cell_length_c     15.29054
_cell_angle_alpha  79.72579
_cell_angle_beta   135.04399
_cell_angle_gamma  100.77977
_cell_volume       363.63228
_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
  Pm1 Pm 0.22879 0.17786 0.54641 1.00000
  Pm2 Pm 0.38782 0.72179 0.17596 1.00000
  Pm3 Pm 0.77121 0.82214 0.45359 1.00000
  Pm4 Pm 0.61218 0.27821 0.82404 1.00000
  Y1 Y 0.68970 0.54766 0.63898 1.00000
  Y2 Y 0.31030 0.45234 0.36102 1.00000
  Y3 Y 0.14319 0.90531 0.73034 1.00000
  Y4 Y 0.50000 0.00000 0.00000 1.00000
  Y5 Y 0.85681 0.09469 0.26966 1.00000
  Th1 Th 0.03971 0.63332 0.90810 1.00000
  Th2 Th 0.96029 0.36668 0.09190 1.00000
Get direct link