Navigation

HEAS Data Platform · Materials Science Database

Pm(YTh2)2

Alexandria ALEX

Alex-ID: agm005962984 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Pm(YTh2)2
Alex-ID
agm005962984
Elements
3
Sites
14
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
490.94
ų
Cell a
5.6635
Å
Cell b
9.3105
Å
Cell c
9.3105
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(YTh2)2
Pm
2.00 · 14.3%
Y
4.00 · 28.6%
Th
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3186
eV/atom
Formation energy
0.3084
eV/atom
Corrected total energy
-90.4147
eV
Raw total energy
-90.4147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.3052
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_119_spg136

Decomposition

Y2Th3 Pm Th

Computed at

2023-10-16 11:51:06

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: agm005962984).

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 agm005962984
data_agm005962984
_cell_length_a     5.66348
_cell_length_b     9.31052
_cell_length_c     9.31052
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       490.94333
_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 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00001 0.50000 0.50000 1.00000
  Y1 Y 1.00000 0.18092 0.81908 1.00000
  Y2 Y 1.00000 0.81908 0.18092 1.00000
  Y3 Y 0.50000 0.68092 0.68092 1.00000
  Y4 Y 0.50000 0.31908 0.31908 1.00000
  Th1 Th 0.00000 0.12540 0.38719 1.00000
  Th2 Th 1.00000 0.87460 0.61281 1.00000
  Th3 Th 0.50000 0.11281 0.62540 1.00000
  Th4 Th 0.50000 0.88719 0.37460 1.00000
  Th5 Th 0.50000 0.37460 0.88719 1.00000
  Th6 Th 0.50000 0.62540 0.11281 1.00000
  Th7 Th 1.00000 0.38719 0.12540 1.00000
  Th8 Th 0.00000 0.61281 0.87460 1.00000
Get direct link