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PaBeRuC

Alexandria ALEX

Alex-ID: agm005209434 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PaBeRuC
Alex-ID
agm005209434
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
111.78
ų
Cell a
3.6653
Å
Cell b
3.6653
Å
Cell c
8.3206
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaBeRuC
Pa
2.00 · 25.0%
Be
2.00 · 25.0%
Ru
2.00 · 25.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1559
eV/atom
Formation energy
-0.3020
eV/atom
Corrected total energy
-65.8649
eV
Raw total energy
-65.8649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0312
eV
DOS at Fermi level
5.5914
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABCD_7_spg129

Decomposition

Pa2RuC2 Be3Ru Be3Ru2

Computed at

2022-07-10 09:26:32.342632

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: agm005209434).

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 agm005209434
data_agm005209434
_cell_length_a     3.66530
_cell_length_b     3.66530
_cell_length_c     8.32064
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       111.78293
_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 0.50000 0.83926 1.00000
  Pa2 Pa 0.50000 0.00000 0.16074 1.00000
  Be1 Be 0.00000 0.50000 0.32613 1.00000
  Be2 Be 0.50000 0.00000 0.67387 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
  C1 C 0.50000 0.00000 0.88131 1.00000
  C2 C 0.00000 0.50000 0.11869 1.00000
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