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Pm6Y8F

Alexandria ALEX

Alex-ID: agm072197644 · Space group: P1 (#1)

Basic Information

Formula
Pm6Y8F
Alex-ID
agm072197644
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
479.93
ų
Cell a
6.3209
Å
Cell b
8.1416
Å
Cell c
9.6512
Å
α angle
85.31
°
β angle
77.36
°
γ angle
82.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Y8F
Pm
6.00 · 40.0%
Y
8.00 · 53.3%
F
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
-0.3393
eV/atom
Corrected total energy
-86.7187
eV
Raw total energy
-86.7187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.4952
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB6C8_1205_spg1

Decomposition

Pm5Y PmY2 PmF3

Computed at

2024-10-06 05:00:16.475399

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: agm072197644).

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 agm072197644
data_agm072197644
_cell_length_a     6.32087
_cell_length_b     8.14159
_cell_length_c     9.65120
_cell_angle_alpha  85.31149
_cell_angle_beta   77.36261
_cell_angle_gamma  82.67075
_cell_volume       479.93332
_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 0.68634 0.13791 0.39726 1.00000
  Pm2 Pm 0.97570 0.56815 0.82468 1.00000
  Pm3 Pm 0.12117 0.28226 0.53718 1.00000
  Pm4 Pm 0.33243 0.85062 0.60794 1.00000
  Pm5 Pm 0.04497 0.42467 0.18513 1.00000
  Pm6 Pm 0.90279 0.70643 0.46693 1.00000
  Y1 Y 0.75741 0.99128 0.74971 1.00000
  Y2 Y 0.26192 0.99473 0.25408 1.00000
  Y3 Y 0.40304 0.70915 0.96767 1.00000
  Y4 Y 0.83023 0.84662 0.11352 1.00000
  Y5 Y 0.54682 0.42537 0.68128 1.00000
  Y6 Y 0.61192 0.28623 0.04311 1.00000
  Y7 Y 0.19974 0.14189 0.89534 1.00000
  Y8 Y 0.47240 0.56644 0.32686 1.00000
  F1 F 0.85314 0.06826 0.94931 1.00000
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