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Na7Ca3Mg2

Alexandria ALEX

Alex-ID: agm025484138 · Space group: R-3m (#166)

Basic Information

Formula
Na7Ca3Mg2
Alex-ID
agm025484138
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
419.17
ų
Cell a
6.5451
Å
Cell b
6.5451
Å
Cell c
11.9136
Å
α angle
74.21
°
β angle
105.79
°
γ angle
120.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na7Ca3Mg2
Na
7.00 · 58.3%
Ca
3.00 · 25.0%
Mg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1240
eV/atom
Formation energy
0.0955
eV/atom
Corrected total energy
-17.2822
eV
Raw total energy
-17.2822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0464
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Na CaMg2 Ca

Computed at

2025-05-17 04:01:53

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: agm025484138).

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 agm025484138
data_agm025484138
_cell_length_a     6.54511
_cell_length_b     6.54511
_cell_length_c     11.91364
_cell_angle_alpha  74.21169
_cell_angle_beta   105.78831
_cell_angle_gamma  120.10804
_cell_volume       419.17387
_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 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.07729 0.41587 0.74480 1.00000
  Na3 Na 0.58413 0.92271 0.74480 1.00000
  Na4 Na 0.58324 0.41676 0.74402 1.00000
  Na5 Na 0.92271 0.58413 0.25520 1.00000
  Na6 Na 0.41676 0.58324 0.25598 1.00000
  Na7 Na 0.41587 0.07729 0.25520 1.00000
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Ca2 Ca 0.14668 0.85332 0.93925 1.00000
  Ca3 Ca 0.85332 0.14668 0.06075 1.00000
  Mg1 Mg 0.33326 0.66674 0.50096 1.00000
  Mg2 Mg 0.66674 0.33326 0.49904 1.00000
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