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Pm3Dy2ThP6

Alexandria ALEX

Alex-ID: agm035975693 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Dy2ThP6
Alex-ID
agm035975693
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.63
ų
Cell a
9.1568
Å
Cell b
9.1568
Å
Cell c
8.1933
Å
α angle
76.95
°
β angle
103.05
°
γ angle
154.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Dy2ThP6
Pm
3.00 · 25.0%
Dy
2.00 · 16.7%
Th
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-1.5912
eV/atom
Corrected total energy
-82.4357
eV
Raw total energy
-82.4357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0873
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pm3ThP4 DyP

Computed at

2025-04-01 15:50:40

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: agm035975693).

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 agm035975693
data_agm035975693
_cell_length_a     9.15676
_cell_length_b     9.15676
_cell_length_c     8.19333
_cell_angle_alpha  76.94631
_cell_angle_beta   103.05369
_cell_angle_gamma  154.12586
_cell_volume       291.63387
_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 0.50000 0.00000 1.00000
  Pm2 Pm 0.83231 0.16769 0.66953 1.00000
  Pm3 Pm 0.16769 0.83231 0.33047 1.00000
  Dy1 Dy 0.83153 0.16847 0.16344 1.00000
  Dy2 Dy 0.16847 0.83153 0.83656 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  P1 P 0.33399 0.66601 0.41229 1.00000
  P2 P 0.66817 0.33183 0.07872 1.00000
  P3 P 0.66601 0.33399 0.58771 1.00000
  P4 P 0.00202 0.99798 0.74974 1.00000
  P5 P 0.99798 0.00202 0.25026 1.00000
  P6 P 0.33183 0.66817 0.92128 1.00000
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