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BaB2Rh2C

Alexandria ALEX

Alex-ID: agm002199355 · Space group: I4/mmm (#139)

Basic Information

Formula
BaB2Rh2C
Alex-ID
agm002199355
Elements
4
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
84.33
ų
Cell a
4.0141
Å
Cell b
4.0141
Å
Cell c
5.9495
Å
α angle
109.65
°
β angle
109.65
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaB2Rh2C
C
1.00 · 16.7%
B
2.00 · 33.3%
Rh
2.00 · 33.3%
Ba
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2169
eV/atom
Formation energy
-0.1809
eV/atom
Corrected total energy
-40.2899
eV
Raw total energy
-40.2899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
5.2081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_10_spg139

Decomposition

Ba(BRh)2 C

Computed at

2018-06-26 22:49:35

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: agm002199355).

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 agm002199355
data_agm002199355
_cell_length_a     4.01407
_cell_length_b     4.01406
_cell_length_c     5.94954
_cell_angle_alpha  109.64578
_cell_angle_beta   109.64579
_cell_angle_gamma  90.03838
_cell_volume       84.32609
_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
  C1 C 0.49999 0.49999 1.00000 1.00000
  B1 B 0.35603 0.35603 0.71305 1.00000
  B2 B 0.64395 0.64395 0.28695 1.00000
  Rh1 Rh 0.74994 0.25004 0.50000 1.00000
  Rh2 Rh 0.25004 0.74994 0.50000 1.00000
  Ba1 Ba 0.99999 0.99999 0.00000 1.00000
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