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Pr2Ho4Er

Alexandria ALEX

Alex-ID: agm005874501 · Space group: P1 (#1)

Basic Information

Formula
Pr2Ho4Er
Alex-ID
agm005874501
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
459.12
ų
Cell a
8.4939
Å
Cell b
9.6450
Å
Cell c
6.7724
Å
α angle
113.95
°
β angle
102.69
°
γ angle
104.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ho4Er
Pr
4.00 · 28.6%
Ho
8.00 · 57.1%
Er
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
0.0193
eV/atom
Corrected total energy
-64.6192
eV
Raw total energy
-64.6192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
23.8667
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1101_spg1

Decomposition

Pr2Ho7 PrHoEr Pr

Computed at

2023-10-19 23:13:44

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: agm005874501).

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 agm005874501
data_agm005874501
_cell_length_a     8.49391
_cell_length_b     9.64501
_cell_length_c     6.77244
_cell_angle_alpha  113.94516
_cell_angle_beta   102.68584
_cell_angle_gamma  104.05775
_cell_volume       459.11560
_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 0.21807 0.76152 0.71941 1.00000
  Pr2 Pr 0.46237 0.31107 0.45938 1.00000
  Pr3 Pr 0.07354 0.33139 0.57607 1.00000
  Pr4 Pr 0.31749 0.88167 0.31657 1.00000
  Ho1 Ho 0.74387 0.16595 0.74835 1.00000
  Ho2 Ho 0.88207 0.59525 0.88975 1.00000
  Ho3 Ho 0.60457 0.73794 0.59970 1.00000
  Ho4 Ho 0.17235 0.45109 0.16955 1.00000
  Ho5 Ho 0.65396 0.04771 0.14575 1.00000
  Ho6 Ho 0.50981 0.62041 0.00923 1.00000
  Ho7 Ho 0.36292 0.19188 0.86672 1.00000
  Ho8 Ho 0.93132 0.90468 0.43583 1.00000
  Er1 Er 0.79176 0.47702 0.28743 1.00000
  Er2 Er 0.02589 0.02241 0.02627 1.00000
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