Navigation

HEAS Data Platform · Materials Science Database

Na2Mg3Bi2

Alexandria ALEX

Alex-ID: agm003311366 · Space group: C2/m (#12)

Basic Information

Formula
Na2Mg3Bi2
Alex-ID
agm003311366
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.08
ų
Cell a
4.6054
Å
Cell b
6.2517
Å
Cell c
8.0981
Å
α angle
108.97
°
β angle
90.00
°
γ angle
111.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Mg3Bi2
Na
2.00 · 28.6%
Mg
3.00 · 42.9%
Bi
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1511
eV/atom
Formation energy
-0.1901
eV/atom
Corrected total energy
-16.5144
eV
Raw total energy
-16.5144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1277
eV
DOS at Fermi level
1.5864
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

NaMgBi Mg

Computed at

2022-02-03 18:19:09.830162

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: agm003311366).

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 agm003311366
data_agm003311366
_cell_length_a     4.60536
_cell_length_b     6.25169
_cell_length_c     8.09814
_cell_angle_alpha  108.97447
_cell_angle_beta   90.00000
_cell_angle_gamma  111.61263
_cell_volume       203.07507
_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
  Na1 Na 0.86356 0.72711 0.21888 1.00000
  Na2 Na 0.13644 0.27289 0.78112 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.61472 0.22944 0.44521 1.00000
  Mg3 Mg 0.38528 0.77056 0.55479 1.00000
  Bi1 Bi 0.84404 0.68808 0.78136 1.00000
  Bi2 Bi 0.15596 0.31192 0.21864 1.00000
Get direct link