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Pr2B10Ru

Alexandria ALEX

Alex-ID: agm017720528 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Pr2B10Ru
Alex-ID
agm017720528
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
281.12
ų
Cell a
4.2278
Å
Cell b
5.7767
Å
Cell c
11.5105
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2B10Ru
Pr
4.00 · 15.4%
B
20.00 · 76.9%
Ru
2.00 · 7.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5032
eV/atom
Corrected total energy
-184.3205
eV
Raw total energy
-184.3205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0276
eV
DOS at Fermi level
3.3597
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C10_80_spg55

Decomposition

Pr2B10Ru

Computed at

2024-12-02 21:31:03

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: agm017720528).

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 agm017720528
data_agm017720528
_cell_length_a     4.22780
_cell_length_b     5.77674
_cell_length_c     11.51053
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       281.12033
_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 0.00000 0.78236 0.36824 1.00000
  Pr2 Pr 0.00000 0.21764 0.63176 1.00000
  Pr3 Pr 0.00000 0.28236 0.13176 1.00000
  Pr4 Pr 0.00000 0.71764 0.86824 1.00000
  B1 B 0.50000 0.62012 0.04245 1.00000
  B2 B 0.50000 0.37988 0.95755 1.00000
  B3 B 0.50000 0.12012 0.45755 1.00000
  B4 B 0.50000 0.87988 0.54245 1.00000
  B5 B 0.50000 0.63576 0.19718 1.00000
  B6 B 0.50000 0.36424 0.80282 1.00000
  B7 B 0.79919 0.72066 0.61798 1.00000
  B8 B 0.79919 0.27934 0.38202 1.00000
  B9 B 0.20081 0.22066 0.88202 1.00000
  B10 B 0.20081 0.77934 0.11798 1.00000
  B11 B 0.20081 0.27934 0.38202 1.00000
  B12 B 0.20081 0.72066 0.61798 1.00000
  B13 B 0.79919 0.77934 0.11798 1.00000
  B14 B 0.79919 0.22066 0.88202 1.00000
  B15 B 0.50000 0.55747 0.69217 1.00000
  B16 B 0.50000 0.44253 0.30783 1.00000
  B17 B 0.50000 0.05747 0.80783 1.00000
  B18 B 0.50000 0.94253 0.19217 1.00000
  B19 B 0.50000 0.86424 0.69718 1.00000
  B20 B 0.50000 0.13576 0.30282 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
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