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Rb2FeNiAs2

Alexandria ALEX

Alex-ID: agm049364494 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula
Rb2FeNiAs2
Alex-ID
agm049364494
Elements
4
Sites
12
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
349.59
ų
Cell a
5.5122
Å
Cell b
5.6267
Å
Cell c
11.2727
Å
α angle
89.15
°
β angle
89.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2FeNiAs2
Rb
4.00 · 33.3%
Fe
2.00 · 16.7%
Ni
2.00 · 16.7%
As
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0291
eV/atom
Formation energy
-0.3063
eV/atom
Corrected total energy
-54.6375
eV
Raw total energy
-54.6375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
7.9645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_33_spg72

Decomposition

Rb2NiAs2 Fe

Computed at

2025-02-07 03:40:04

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: agm049364494).

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 agm049364494
data_agm049364494
_cell_length_a     5.51224
_cell_length_b     5.62668
_cell_length_c     11.27270
_cell_angle_alpha  89.14697
_cell_angle_beta   89.96062
_cell_angle_gamma  89.99978
_cell_volume       349.59057
_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 0.25548 0.99111 0.29419 1.00000
  Rb2 Rb 0.74452 0.00889 0.70581 1.00000
  Rb3 Rb 0.25622 0.50890 0.70585 1.00000
  Rb4 Rb 0.74378 0.49110 0.29415 1.00000
  Fe1 Fe 0.00001 0.74998 0.99999 1.00000
  Fe2 Fe 0.99999 0.25002 0.00001 1.00000
  Ni1 Ni 0.49999 0.75004 0.99998 1.00000
  Ni2 Ni 0.50001 0.24996 0.00002 1.00000
  As1 As 0.76105 0.99655 0.11316 1.00000
  As2 As 0.23864 0.49659 0.11314 1.00000
  As3 As 0.76136 0.50341 0.88686 1.00000
  As4 As 0.23895 0.00345 0.88684 1.00000
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