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Pm6PrHo8

Alexandria ALEX

Alex-ID: agm066043543 · Space group: R-3 (#148)

Basic Information

Formula
Pm6PrHo8
Alex-ID
agm066043543
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
488.87
ų
Cell a
6.2415
Å
Cell b
6.2466
Å
Cell c
14.9219
Å
α angle
77.90
°
β angle
77.87
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6PrHo8
Pm
6.00 · 40.0%
Pr
1.00 · 6.7%
Ho
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
0.0049
eV/atom
Corrected total energy
-69.8425
eV
Raw total energy
-69.8425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.0484
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB6C8_187_spg148

Decomposition

Pm3Ho5 Pm2Ho7 Pm2Pr

Computed at

2025-03-09 05:39:16

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: agm066043543).

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 agm066043543
data_agm066043543
_cell_length_a     6.24152
_cell_length_b     6.24665
_cell_length_c     14.92187
_cell_angle_alpha  77.90365
_cell_angle_beta   77.87432
_cell_angle_gamma  60.00897
_cell_volume       488.87230
_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 0.59755 0.26661 0.20350 1.00000
  Pm2 Pm 0.06802 0.40224 0.79651 1.00000
  Pm3 Pm 0.73356 0.06800 0.79649 1.00000
  Pm4 Pm 0.26644 0.93200 0.20351 1.00000
  Pm5 Pm 0.93198 0.59776 0.20349 1.00000
  Pm6 Pm 0.40245 0.73339 0.79650 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.46643 0.13451 0.59698 1.00000
  Ho2 Ho 0.19922 0.53256 0.40310 1.00000
  Ho3 Ho 0.86638 0.19827 0.40296 1.00000
  Ho4 Ho 0.33332 0.33339 0.99996 1.00000
  Ho5 Ho 0.66668 0.66661 0.00004 1.00000
  Ho6 Ho 0.13362 0.80173 0.59704 1.00000
  Ho7 Ho 0.80078 0.46744 0.59690 1.00000
  Ho8 Ho 0.53357 0.86549 0.40302 1.00000
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