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Pm2Dy7Ho4

Alexandria ALEX

Alex-ID: agm005643127 · Space group: P-1 (#2)

Basic Information

Formula
Pm2Dy7Ho4
Alex-ID
agm005643127
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
421.28
ų
Cell a
6.8318
Å
Cell b
6.4104
Å
Cell c
11.7095
Å
α angle
88.36
°
β angle
81.07
°
γ angle
122.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Dy7Ho4
Pm
2.00 · 15.4%
Dy
7.00 · 53.8%
Ho
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1460
eV/atom
Formation energy
0.1413
eV/atom
Corrected total energy
-58.2040
eV
Raw total energy
-58.2040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.3627
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C7_89_spg2

Decomposition

Dy5Ho Pm2DyHo6 Pm3Dy5

Computed at

2023-06-15 10:50:11.624773

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: agm005643127).

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 agm005643127
data_agm005643127
_cell_length_a     6.83180
_cell_length_b     6.41043
_cell_length_c     11.70954
_cell_angle_alpha  88.35942
_cell_angle_beta   81.06772
_cell_angle_gamma  122.92192
_cell_volume       421.27626
_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 0.57541 0.28246 0.01654 1.00000
  Pm2 Pm 0.42459 0.71754 0.98346 1.00000
  Dy1 Dy 0.05449 0.55609 0.81538 1.00000
  Dy2 Dy 0.94552 0.44391 0.18462 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Dy4 Dy 0.66447 0.03409 0.69539 1.00000
  Dy5 Dy 0.33553 0.96591 0.30461 1.00000
  Dy6 Dy 0.50410 0.57241 0.24510 1.00000
  Dy7 Dy 0.49589 0.42759 0.75490 1.00000
  Ho1 Ho 0.12969 0.97277 0.60678 1.00000
  Ho2 Ho 0.87031 0.02723 0.39322 1.00000
  Ho3 Ho 0.72844 0.44309 0.47241 1.00000
  Ho4 Ho 0.27156 0.55691 0.52759 1.00000
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