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Pa3B2Ru7

Alexandria ALEX

Alex-ID: agm025963003 · Space group: C2/m (#12)

Basic Information

Formula
Pa3B2Ru7
Alex-ID
agm025963003
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
186.99
ų
Cell a
5.3782
Å
Cell b
5.3782
Å
Cell c
8.2413
Å
α angle
67.51
°
β angle
112.49
°
γ angle
118.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3B2Ru7
Pa
3.00 · 25.0%
B
2.00 · 16.7%
Ru
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1828
eV/atom
Formation energy
-0.4194
eV/atom
Corrected total energy
-111.8146
eV
Raw total energy
-111.8146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2238
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_91_spg166

Decomposition

PaBRu3 PaRu

Computed at

2025-05-15 11:17:09

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: agm025963003).

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 agm025963003
data_agm025963003
_cell_length_a     5.37821
_cell_length_b     5.37821
_cell_length_c     8.24126
_cell_angle_alpha  67.51472
_cell_angle_beta   112.48528
_cell_angle_gamma  118.89887
_cell_volume       186.98669
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Pa2 Pa 0.14618 0.85382 0.42859 1.00000
  Pa3 Pa 0.85382 0.14618 0.57141 1.00000
  B1 B 0.34619 0.65381 0.00644 1.00000
  B2 B 0.65381 0.34619 0.99356 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.57865 0.92511 0.20091 1.00000
  Ru3 Ru 0.59054 0.40946 0.22918 1.00000
  Ru4 Ru 0.07489 0.42135 0.20091 1.00000
  Ru5 Ru 0.42135 0.07489 0.79909 1.00000
  Ru6 Ru 0.92511 0.57865 0.79909 1.00000
  Ru7 Ru 0.40946 0.59054 0.77082 1.00000
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