Rb7TaP4

Alexandria ALEX

Alex-ID: agm020064849 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

Rb7TaP4

Alex-ID

agm020064849

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

1,726.68

Å³

Cell a

8.6080

Cell b

10.4398

Cell c

19.2139

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb7TaP4

28.00 · 58.3%

4.00 · 8.3%

16.00 · 33.3%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.3719

eV/atom

Corrected total energy

-178.9120

Raw total energy

-178.9120

Electronic Structure

Indirect band gap

0.6618

Direct band gap

0.6618

DOS at Fermi level

-1.1160

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C7_1017_spg62

Decomposition

Rb7TaP4

Computed at

2024-09-25 06:51:03.288256

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: agm020064849).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm020064849
data_agm020064849
_cell_length_a     8.60804
_cell_length_b     10.43981
_cell_length_c     19.21388
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1726.68065
_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
  Rb1 Rb 0.93250 0.75000 0.99293 1.00000
  Rb2 Rb 0.06750 0.25000 0.00707 1.00000
  Rb3 Rb 0.43250 0.25000 0.50707 1.00000
  Rb4 Rb 0.56750 0.75000 0.49293 1.00000
  Rb5 Rb 0.21113 0.53639 0.91190 1.00000
  Rb6 Rb 0.78887 0.46361 0.08810 1.00000
  Rb7 Rb 0.71113 0.46361 0.58810 1.00000
  Rb8 Rb 0.78887 0.03639 0.08810 1.00000
  Rb9 Rb 0.28887 0.53639 0.41190 1.00000
  Rb10 Rb 0.21113 0.96361 0.91190 1.00000
  Rb11 Rb 0.28887 0.96361 0.41190 1.00000
  Rb12 Rb 0.71113 0.03639 0.58810 1.00000
  Rb13 Rb 0.02172 0.54761 0.73663 1.00000
  Rb14 Rb 0.97828 0.45239 0.26337 1.00000
  Rb15 Rb 0.52172 0.45239 0.76337 1.00000
  Rb16 Rb 0.97828 0.04761 0.26337 1.00000
  Rb17 Rb 0.47828 0.54761 0.23663 1.00000
  Rb18 Rb 0.02172 0.95239 0.73663 1.00000
  Rb19 Rb 0.47828 0.95239 0.23663 1.00000
  Rb20 Rb 0.52172 0.04761 0.76337 1.00000
  Rb21 Rb 0.69166 0.75000 0.83648 1.00000
  Rb22 Rb 0.30834 0.25000 0.16352 1.00000
  Rb23 Rb 0.19166 0.25000 0.66352 1.00000
  Rb24 Rb 0.80834 0.75000 0.33648 1.00000
  Rb25 Rb 0.03476 0.75000 0.55880 1.00000
  Rb26 Rb 0.96524 0.25000 0.44120 1.00000
  Rb27 Rb 0.53476 0.25000 0.94120 1.00000
  Rb28 Rb 0.46524 0.75000 0.05880 1.00000
  Ta1 Ta 0.41165 0.75000 0.66313 1.00000
  Ta2 Ta 0.58835 0.25000 0.33687 1.00000
  Ta3 Ta 0.91165 0.25000 0.83687 1.00000
  Ta4 Ta 0.08835 0.75000 0.16313 1.00000
  P1 P 0.69527 0.75000 0.66274 1.00000
  P2 P 0.30473 0.25000 0.33726 1.00000
  P3 P 0.19527 0.25000 0.83726 1.00000
  P4 P 0.80473 0.75000 0.16274 1.00000
  P5 P 0.32218 0.75000 0.78279 1.00000
  P6 P 0.67782 0.25000 0.21721 1.00000
  P7 P 0.82218 0.25000 0.71721 1.00000
  P8 P 0.17782 0.75000 0.28279 1.00000
  P9 P 0.32606 0.55587 0.60163 1.00000
  P10 P 0.67394 0.44413 0.39837 1.00000
  P11 P 0.82606 0.44413 0.89837 1.00000
  P12 P 0.67394 0.05587 0.39837 1.00000
  P13 P 0.17394 0.55587 0.10163 1.00000
  P14 P 0.32606 0.94413 0.60163 1.00000
  P15 P 0.17394 0.94413 0.10163 1.00000
  P16 P 0.82606 0.05587 0.89837 1.00000

Get direct link