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Pr4Ho7

Alexandria ALEX

Alex-ID: agm009751978 · Space group: Cmmm (#65)

Basic Information

Formula
Pr4Ho7
Alex-ID
agm009751978
Elements
2
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
365.66
ų
Cell a
19.0883
Å
Cell b
19.0883
Å
Cell c
3.5604
Å
α angle
79.33
°
β angle
79.33
°
γ angle
16.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Ho7
Pr
4.00 · 36.4%
Ho
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0595
eV/atom
Formation energy
0.0575
eV/atom
Corrected total energy
-50.5534
eV
Raw total energy
-50.5534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9544
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B7_289_spg12

Decomposition

Pr2Ho7 Pr

Computed at

2024-05-10 17:14:31.847900

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: agm009751978).

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 agm009751978
data_agm009751978
_cell_length_a     19.08830
_cell_length_b     19.08830
_cell_length_c     3.56037
_cell_angle_alpha  79.33323
_cell_angle_beta   79.33323
_cell_angle_gamma  16.67449
_cell_volume       365.65894
_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
  Pr1 Pr 0.09643 0.09643 0.30459 1.00000
  Pr2 Pr 0.28022 0.28022 0.93949 1.00000
  Pr3 Pr 0.71978 0.71978 0.06051 1.00000
  Pr4 Pr 0.90357 0.90357 0.69541 1.00000
  Ho1 Ho 0.63617 0.63617 0.72540 1.00000
  Ho2 Ho 0.36383 0.36383 0.27460 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ho4 Ho 0.54515 0.54515 0.90789 1.00000
  Ho5 Ho 0.45485 0.45485 0.09211 1.00000
  Ho6 Ho 0.81394 0.81394 0.37244 1.00000
  Ho7 Ho 0.18606 0.18606 0.62756 1.00000
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