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PmY5Th

Alexandria ALEX

Alex-ID: agm005730867 · Space group: C2/c (#15)

Basic Information

Formula
PmY5Th
Alex-ID
agm005730867
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
468.05
ų
Cell a
6.1883
Å
Cell b
9.3620
Å
Cell c
8.7671
Å
α angle
85.91
°
β angle
77.52
°
γ angle
70.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmY5Th
Pm
2.00 · 14.3%
Y
10.00 · 71.4%
Th
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2083
eV/atom
Formation energy
0.1978
eV/atom
Corrected total energy
-86.2075
eV
Raw total energy
-86.2075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
24.3057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_533_spg15

Decomposition

Pm2Y7 Y2Th PmY2

Computed at

2023-07-15 10:04:21.633661

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: agm005730867).

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 agm005730867
data_agm005730867
_cell_length_a     6.18829
_cell_length_b     9.36201
_cell_length_c     8.76707
_cell_angle_alpha  85.90522
_cell_angle_beta   77.52251
_cell_angle_gamma  70.70087
_cell_volume       468.05374
_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 0.51240 0.97521 0.75000 1.00000
  Pm2 Pm 0.48760 0.02479 0.25000 1.00000
  Y1 Y 0.38875 0.62737 0.85397 1.00000
  Y2 Y 0.46112 0.31306 0.53964 1.00000
  Y3 Y 0.01612 0.37263 0.35397 1.00000
  Y4 Y 0.85319 0.29363 0.75000 1.00000
  Y5 Y 0.22581 0.31306 0.96036 1.00000
  Y6 Y 0.77419 0.68694 0.03964 1.00000
  Y7 Y 0.14681 0.70637 0.25000 1.00000
  Y8 Y 0.98388 0.62737 0.64603 1.00000
  Y9 Y 0.53888 0.68694 0.46036 1.00000
  Y10 Y 0.61125 0.37263 0.14603 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.00000 0.50000 1.00000
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