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RbCo2AsP

Alexandria ALEX

Alex-ID: agm005010543 · Space group: P2_1/m (#11)

Basic Information

Formula
RbCo2AsP
Alex-ID
agm005010543
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
211.27
ų
Cell a
3.7455
Å
Cell b
7.7596
Å
Cell c
7.4816
Å
α angle
103.68
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCo2AsP
Rb
2.00 · 20.0%
Co
4.00 · 40.0%
As
2.00 · 20.0%
P
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
-0.4383
eV/atom
Corrected total energy
-54.9317
eV
Raw total energy
-54.9317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
4.5590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1748_spg11

Decomposition

Co2P RbAs

Computed at

2022-07-05 01:21:46.580048

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: agm005010543).

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 agm005010543
data_agm005010543
_cell_length_a     3.74548
_cell_length_b     7.75960
_cell_length_c     7.48159
_cell_angle_alpha  103.68419
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.26835
_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 0.25000 0.05186 0.74902 1.00000
  Rb2 Rb 0.75000 0.94814 0.25098 1.00000
  Co1 Co 0.75000 0.50273 0.37896 1.00000
  Co2 Co 0.25000 0.49727 0.62104 1.00000
  Co3 Co 0.75000 0.49735 0.87108 1.00000
  Co4 Co 0.25000 0.50265 0.12892 1.00000
  As1 As 0.25000 0.67823 0.91719 1.00000
  As2 As 0.75000 0.32177 0.08281 1.00000
  P1 P 0.25000 0.65662 0.41448 1.00000
  P2 P 0.75000 0.34338 0.58552 1.00000
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