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Pm3DyHo4

Alexandria ALEX

Alex-ID: agm003555152 · Space group: Pmmn (#59)

Basic Information

Formula
Pm3DyHo4
Alex-ID
agm003555152
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
516.16
ų
Cell a
5.0564
Å
Cell b
10.1004
Å
Cell c
10.1068
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3DyHo4
Pm
6.00 · 37.5%
Dy
2.00 · 12.5%
Ho
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
0.0240
eV/atom
Corrected total energy
-73.9559
eV
Raw total energy
-73.9559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
25.6469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_377_spg59

Decomposition

Pm3DyHo4

Computed at

2022-04-01 12:10:23.626900

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: agm003555152).

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 agm003555152
data_agm003555152
_cell_length_a     5.05636
_cell_length_b     10.10037
_cell_length_c     10.10679
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       516.16483
_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 0.56445 0.62719 0.00000 1.00000
  Pm2 Pm 0.06441 0.62755 0.25051 1.00000
  Pm3 Pm 0.56441 0.37245 0.24949 1.00000
  Pm4 Pm 0.06445 0.37281 0.50000 1.00000
  Pm5 Pm 0.56441 0.37245 0.75051 1.00000
  Pm6 Pm 0.06441 0.62755 0.74949 1.00000
  Dy1 Dy 0.06440 0.37132 0.00000 1.00000
  Dy2 Dy 0.56440 0.62868 0.50000 1.00000
  Ho1 Ho 0.06442 0.87901 0.00000 1.00000
  Ho2 Ho 0.56438 0.12254 0.00000 1.00000
  Ho3 Ho 0.06440 0.12182 0.24935 1.00000
  Ho4 Ho 0.56440 0.87818 0.25065 1.00000
  Ho5 Ho 0.06438 0.87746 0.50000 1.00000
  Ho6 Ho 0.56442 0.12099 0.50000 1.00000
  Ho7 Ho 0.56440 0.87818 0.74935 1.00000
  Ho8 Ho 0.06440 0.12182 0.75065 1.00000
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