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Pm3Be2Os7

Alexandria ALEX

Alex-ID: agm101874576 · Space group: R-3m (#166)

Basic Information

Formula
Pm3Be2Os7
Alex-ID
agm101874576
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
204.62
ų
Cell a
8.8966
Å
Cell b
8.8966
Å
Cell c
8.8966
Å
α angle
34.79
°
β angle
34.79
°
γ angle
34.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Be2Os7
Pm
3.00 · 25.0%
Be
2.00 · 16.7%
Os
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0330
eV/atom
Formation energy
-0.1587
eV/atom
Corrected total energy
-102.2168
eV
Raw total energy
-102.2168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7664
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Pm5Os2 Be3Os2 PmOs2

Computed at

2025-05-15 15:22:45

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: agm101874576).

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 agm101874576
data_agm101874576
_cell_length_a     8.89657
_cell_length_b     8.89657
_cell_length_c     8.89657
_cell_angle_alpha  34.79080
_cell_angle_beta   34.79080
_cell_angle_gamma  34.79080
_cell_volume       204.61708
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.85824 0.85824 0.85824 1.00000
  Pm3 Pm 0.14176 0.14176 0.14176 1.00000
  Be1 Be 0.66462 0.66462 0.66462 1.00000
  Be2 Be 0.33538 0.33538 0.33538 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.42112 0.42112 0.92770 1.00000
  Os3 Os 0.92770 0.42112 0.42112 1.00000
  Os4 Os 0.42112 0.92770 0.42112 1.00000
  Os5 Os 0.57888 0.57888 0.07230 1.00000
  Os6 Os 0.57888 0.07230 0.57888 1.00000
  Os7 Os 0.07230 0.57888 0.57888 1.00000
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