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Pm2Dy5Ho12

Alexandria ALEX

Alex-ID: agm005667440 · Space group: P-1 (#2)

Basic Information

Formula
Pm2Dy5Ho12
Alex-ID
agm005667440
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
596.40
ų
Cell a
6.1338
Å
Cell b
11.1858
Å
Cell c
13.7039
Å
α angle
137.19
°
β angle
94.28
°
γ angle
100.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Dy5Ho12
Pm
2.00 · 10.5%
Dy
5.00 · 26.3%
Ho
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
0.0206
eV/atom
Corrected total energy
-87.0709
eV
Raw total energy
-87.0709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.2144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_342_spg2

Decomposition

Pm(DyHo3)2 Dy5Ho Pm2DyHo6

Computed at

2023-06-26 03:52:47.757551

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: agm005667440).

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 agm005667440
data_agm005667440
_cell_length_a     6.13376
_cell_length_b     11.18577
_cell_length_c     13.70394
_cell_angle_alpha  137.19102
_cell_angle_beta   94.27963
_cell_angle_gamma  100.58775
_cell_volume       596.40251
_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 0.73663 0.94635 0.02627 1.00000
  Pm2 Pm 0.26337 0.05365 0.97373 1.00000
  Dy1 Dy 0.42109 0.68296 0.65642 1.00000
  Dy2 Dy 0.15848 0.63203 0.18470 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.84152 0.36797 0.81530 1.00000
  Dy5 Dy 0.57891 0.31704 0.34358 1.00000
  Ho1 Ho 0.05355 0.21033 0.39537 1.00000
  Ho2 Ho 0.21035 0.84047 0.07928 1.00000
  Ho3 Ho 0.68429 0.73619 0.13211 1.00000
  Ho4 Ho 0.10539 0.42392 0.29141 1.00000
  Ho5 Ho 0.63251 0.52859 0.23814 1.00000
  Ho6 Ho 0.47280 0.89492 0.55237 1.00000
  Ho7 Ho 0.52720 0.10508 0.44763 1.00000
  Ho8 Ho 0.89461 0.57608 0.70859 1.00000
  Ho9 Ho 0.36749 0.47141 0.76186 1.00000
  Ho10 Ho 0.78965 0.15953 0.92072 1.00000
  Ho11 Ho 0.31571 0.26381 0.86789 1.00000
  Ho12 Ho 0.94645 0.78967 0.60463 1.00000
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