BaP4(RhO7)2

Alexandria ALEX

Alex-ID: agm020029296 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

BaP4(RhO7)2

Alex-ID

agm020029296

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

289.99

Å³

Cell a

6.2671

Cell b

6.3032

Cell c

7.9077

α angle

97.08

β angle

101.06

γ angle

105.72

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaP4(RhO7)2

1.00 · 4.8%

4.00 · 19.0%

2.00 · 9.5%

14.00 · 66.7%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.4158

eV/atom

Corrected total energy

-158.4112

Raw total energy

-148.5791

Electronic Structure

Indirect band gap

1.4613

Direct band gap

1.5025

DOS at Fermi level

-0.0001

Total magnetisation

0.0001

μB

Additional Information

Prototype ID

AB2C4D14_6_spg2

Decomposition

BaP4(RhO7)2

Computed at

2024-12-08 23:11:05

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: agm020029296).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm020029296
data_agm020029296
_cell_length_a     6.26706
_cell_length_b     6.30325
_cell_length_c     7.90775
_cell_angle_alpha  97.07559
_cell_angle_beta   101.05529
_cell_angle_gamma  105.72453
_cell_volume       289.99195
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  P1 P 0.81897 0.54133 0.19751 1.00000
  P2 P 0.18103 0.45867 0.80249 1.00000
  P3 P 0.52011 0.75296 0.66575 1.00000
  P4 P 0.47989 0.24704 0.33425 1.00000
  Rh1 Rh 0.62845 0.31049 0.77407 1.00000
  Rh2 Rh 0.37155 0.68951 0.22593 1.00000
  O1 O 0.93589 0.30842 0.72127 1.00000
  O2 O 0.06411 0.69158 0.27873 1.00000
  O3 O 0.69056 0.64280 0.76326 1.00000
  O4 O 0.30944 0.35720 0.23674 1.00000
  O5 O 0.67693 0.70266 0.16010 1.00000
  O6 O 0.32307 0.29734 0.83990 1.00000
  O7 O 0.57092 0.97698 0.79132 1.00000
  O8 O 0.42908 0.02302 0.20868 1.00000
  O9 O 0.54334 0.77279 0.48141 1.00000
  O10 O 0.45666 0.22721 0.51859 1.00000
  O11 O 0.26369 0.59722 0.65526 1.00000
  O12 O 0.73631 0.40278 0.34474 1.00000
  O13 O 0.20629 0.63870 0.96209 1.00000
  O14 O 0.79371 0.36130 0.03791 1.00000

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