Rb3AsPd2

Alexandria ALEX

Alex-ID: agm005676567 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Rb3AsPd2

Alex-ID

agm005676567

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

831.77

Å³

Cell a

7.0374

Cell b

10.6318

Cell c

11.1914

α angle

90.00

β angle

96.61

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb3AsPd2

12.00 · 50.0%

4.00 · 16.7%

8.00 · 33.3%

Energy & Stability

Energy above hull

0.0671

eV/atom

Formation energy

-0.2013

eV/atom

Corrected total energy

-76.5818

Raw total energy

-76.5818

Electronic Structure

Indirect band gap

0.2751

Direct band gap

0.4880

DOS at Fermi level

2.2617

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3_2122_spg14

Decomposition

RbAsPd2 Rb

Computed at

2023-08-07 10:42:08.671750

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: agm005676567).

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 agm005676567
data_agm005676567
_cell_length_a     7.03743
_cell_length_b     10.63181
_cell_length_c     11.19140
_cell_angle_alpha  90.00000
_cell_angle_beta   96.61500
_cell_angle_gamma  90.00000
_cell_volume       831.77275
_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 0.51160 0.81805 0.93937 1.00000
  Rb2 Rb 0.98840 0.31805 0.56063 1.00000
  Rb3 Rb 0.48840 0.18195 0.06063 1.00000
  Rb4 Rb 0.01160 0.68195 0.43937 1.00000
  Rb5 Rb 0.23108 0.53670 0.07610 1.00000
  Rb6 Rb 0.26892 0.03670 0.42390 1.00000
  Rb7 Rb 0.76892 0.46330 0.92390 1.00000
  Rb8 Rb 0.73108 0.96330 0.57610 1.00000
  Rb9 Rb 0.05008 0.87797 0.13572 1.00000
  Rb10 Rb 0.44992 0.37797 0.36428 1.00000
  Rb11 Rb 0.94992 0.12203 0.86428 1.00000
  Rb12 Rb 0.55008 0.62203 0.63572 1.00000
  As1 As 0.47336 0.73409 0.32477 1.00000
  As2 As 0.02664 0.23409 0.17523 1.00000
  As3 As 0.52664 0.26591 0.67523 1.00000
  As4 As 0.97336 0.76591 0.82477 1.00000
  Pd1 Pd 0.63473 0.91095 0.25507 1.00000
  Pd2 Pd 0.86527 0.41095 0.24493 1.00000
  Pd3 Pd 0.36527 0.08905 0.74493 1.00000
  Pd4 Pd 0.13473 0.58905 0.75507 1.00000
  Pd5 Pd 0.67754 0.62382 0.20547 1.00000
  Pd6 Pd 0.82246 0.12382 0.29453 1.00000
  Pd7 Pd 0.32246 0.37618 0.79453 1.00000
  Pd8 Pd 0.17754 0.87618 0.70547 1.00000

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