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PmHo2Cu

Alexandria ALEX

Alex-ID: agm005759295 · Space group: Pnma (#62)

Basic Information

Formula
PmHo2Cu
Alex-ID
agm005759295
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
436.19
ų
Cell a
6.4776
Å
Cell b
6.8250
Å
Cell c
9.8665
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHo2Cu
Pm
4.00 · 25.0%
Ho
8.00 · 50.0%
Cu
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
-0.0795
eV/atom
Corrected total energy
-73.5425
eV
Raw total energy
-73.5425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0275
eV
DOS at Fermi level
20.0398
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6950_spg62

Decomposition

Pm3Ho5 HoCu Pm

Computed at

2023-07-12 00:15:19.676218

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: agm005759295).

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 agm005759295
data_agm005759295
_cell_length_a     6.47757
_cell_length_b     6.82501
_cell_length_c     9.86651
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       436.19351
_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 0.63537 0.50973 0.25000 1.00000
  Pm2 Pm 0.86463 0.00973 0.25000 1.00000
  Pm3 Pm 0.36463 0.49027 0.75000 1.00000
  Pm4 Pm 0.13537 0.99027 0.75000 1.00000
  Ho1 Ho 0.17887 0.68306 0.05797 1.00000
  Ho2 Ho 0.32113 0.18306 0.44203 1.00000
  Ho3 Ho 0.82113 0.31694 0.55797 1.00000
  Ho4 Ho 0.67887 0.81694 0.94203 1.00000
  Ho5 Ho 0.82113 0.31694 0.94203 1.00000
  Ho6 Ho 0.67887 0.81694 0.55797 1.00000
  Ho7 Ho 0.17887 0.68306 0.44203 1.00000
  Ho8 Ho 0.32113 0.18306 0.05797 1.00000
  Cu1 Cu 0.06997 0.39447 0.25000 1.00000
  Cu2 Cu 0.43003 0.89447 0.25000 1.00000
  Cu3 Cu 0.93003 0.60553 0.75000 1.00000
  Cu4 Cu 0.56997 0.10553 0.75000 1.00000
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