Navigation

HEAS Data Platform · Materials Science Database

Rb2MgC

Alexandria ALEX

Alex-ID: agm002809753 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Rb2MgC
Alex-ID
agm002809753
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
337.18
ų
Cell a
12.6670
Å
Cell b
12.6670
Å
Cell c
9.2001
Å
α angle
46.50
°
β angle
46.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2MgC
Mg
2.00 · 25.0%
C
2.00 · 25.0%
Rb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.8071
eV/atom
Formation energy
0.7947
eV/atom
Corrected total energy
-19.1498
eV
Raw total energy
-19.1498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0659
eV
DOS at Fermi level
3.4539
Total magnetisation
0.1550
μB

Additional Information

Prototype ID

ABC2_45_spg141

Decomposition

Rb Mg RbC8

Computed at

2016-12-25 10:49:40

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: agm002809753).

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 agm002809753
data_agm002809753
_cell_length_a     12.66698
_cell_length_b     12.66698
_cell_length_c     9.20012
_cell_angle_alpha  46.49534
_cell_angle_beta   46.49534
_cell_angle_gamma  90.00000
_cell_volume       337.18175
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.75000 0.25000 0.50000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.25000 0.75000 0.50000 1.00000
  Rb1 Rb 0.42720 0.12500 0.25000 1.00000
  Rb2 Rb 0.32280 0.62500 0.25000 1.00000
  Rb3 Rb 0.37500 0.57280 0.75000 1.00000
  Rb4 Rb 0.87500 0.67720 0.75000 1.00000
Get direct link