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Rb2Mg3SnAs4

Alexandria ALEX

Alex-ID: agm034689951 · Space group: C222 (#21)

Alexandria Database API

Basic Information

Formula
Rb2Mg3SnAs4
Alex-ID
agm034689951
Elements
4
Sites
10
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
294.37
ų
Cell a
6.2882
Å
Cell b
6.2873
Å
Cell c
8.0756
Å
α angle
90.00
°
β angle
112.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Mg3SnAs4
Rb
2.00 · 20.0%
Mg
3.00 · 30.0%
Sn
1.00 · 10.0%
As
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5597
eV/atom
Corrected total energy
-34.9170
eV
Raw total energy
-34.9170
eV

Electronic Structure

Indirect band gap
0.6362
eV
Direct band gap
0.8018
eV
DOS at Fermi level
-0.0905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_9_spg21

Decomposition

Rb2Mg3SnAs4

Computed at

2024-12-22 07:54:28

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: agm034689951).

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 agm034689951
data_agm034689951
_cell_length_a     6.28815
_cell_length_b     6.28726
_cell_length_c     8.07555
_cell_angle_alpha  90.00000
_cell_angle_beta   112.77982
_cell_angle_gamma  90.00000
_cell_volume       294.36580
_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 0.50000 0.76114 0.00000 1.00000
  Rb2 Rb 0.00000 0.24039 0.00000 1.00000
  Mg1 Mg 0.50000 0.49982 0.50000 1.00000
  Mg2 Mg 0.50000 0.99969 0.50000 1.00000
  Mg3 Mg 0.00000 0.49984 0.50000 1.00000
  Sn1 Sn 0.00000 0.99992 0.50000 1.00000
  As1 As 0.64975 0.24627 0.29012 1.00000
  As2 As 0.14154 0.75348 0.29009 1.00000
  As3 As 0.85846 0.75348 0.70991 1.00000
  As4 As 0.35025 0.24627 0.70988 1.00000
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