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PaBeRhC

Alexandria ALEX

Alex-ID: agm005209719 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PaBeRhC
Alex-ID
agm005209719
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
111.87
ų
Cell a
3.7703
Å
Cell b
3.7703
Å
Cell c
7.8696
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaBeRhC
Pa
2.00 · 25.0%
Be
2.00 · 25.0%
Rh
2.00 · 25.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0918
eV/atom
Formation energy
-0.4626
eV/atom
Corrected total energy
-63.3013
eV
Raw total energy
-63.3013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0723
eV
DOS at Fermi level
6.0972
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABCD_7_spg129

Decomposition

Be5Rh3 Pa2BeRh6 C PaC

Computed at

2022-07-10 09:28:02.876621

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: agm005209719).

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 agm005209719
data_agm005209719
_cell_length_a     3.77033
_cell_length_b     3.77033
_cell_length_c     7.86956
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       111.86874
_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 0.83135 1.00000
  Pa2 Pa 0.50000 0.00000 0.16865 1.00000
  Be1 Be 0.00000 0.50000 0.33990 1.00000
  Be2 Be 0.50000 0.00000 0.66010 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  C1 C 0.50000 0.00000 0.87913 1.00000
  C2 C 0.00000 0.50000 0.12087 1.00000
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