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Pm2Dy2Ho4Th

Alexandria ALEX

Alex-ID: agm036639285 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Dy2Ho4Th
Alex-ID
agm036639285
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.97
ų
Cell a
9.5219
Å
Cell b
9.5219
Å
Cell c
9.5262
Å
α angle
64.68
°
β angle
115.32
°
γ angle
158.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Dy2Ho4Th
Pm
2.00 · 22.2%
Dy
2.00 · 22.2%
Ho
4.00 · 44.4%
Th
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.0039
eV/atom
Corrected total energy
-44.4806
eV
Raw total energy
-44.4806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
11.8231
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D4_171_spg12

Decomposition

Pm3DyHo4 Pm2DyHo6 Ho2Th Pm3Dy5

Computed at

2025-03-07 05:41:08

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: agm036639285).

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 agm036639285
data_agm036639285
_cell_length_a     9.52195
_cell_length_b     9.52195
_cell_length_c     9.52620
_cell_angle_alpha  64.68403
_cell_angle_beta   115.31597
_cell_angle_gamma  158.26209
_cell_volume       287.97102
_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 0.33606 0.66394 0.99605 1.00000
  Pm2 Pm 0.66394 0.33606 0.00395 1.00000
  Dy1 Dy 0.85282 0.14718 0.33604 1.00000
  Dy2 Dy 0.14718 0.85282 0.66396 1.00000
  Ho1 Ho 0.81553 0.18447 0.66486 1.00000
  Ho2 Ho 0.18447 0.81553 0.33514 1.00000
  Ho3 Ho 0.51883 0.48117 0.33058 1.00000
  Ho4 Ho 0.48117 0.51883 0.66942 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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