Navigation

HEAS Data Platform · Materials Science Database

Na2CaMoF8

Alexandria ALEX

Alex-ID: agm004890657 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Na2CaMoF8
Alex-ID
agm004890657
Elements
4
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
157.36
ų
Cell a
3.6927
Å
Cell b
5.5439
Å
Cell c
7.6865
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CaMoF8
Na
2.00 · 16.7%
Ca
1.00 · 8.3%
Mo
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0568
eV/atom
Formation energy
-3.2519
eV/atom
Corrected total energy
-65.8590
eV
Raw total energy
-62.3280
eV

Electronic Structure

Indirect band gap
3.2095
eV
Direct band gap
3.2261
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0272
μB

Additional Information

Prototype ID

ABC2D8_437_spg47

Decomposition

Na2MoF6 CaF2

Computed at

2023-01-08 19:13:44.074597

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: agm004890657).

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 agm004890657
data_agm004890657
_cell_length_a     3.69272
_cell_length_b     5.54391
_cell_length_c     7.68649
_cell_angle_alpha  90.00122
_cell_angle_beta   89.99995
_cell_angle_gamma  90.12363
_cell_volume       157.35825
_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 0.50004 0.73748 1.00000
  Na2 Na 0.50000 0.49996 0.26252 1.00000
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  F1 F 0.99918 0.77553 0.21531 1.00000
  F2 F 0.49932 0.78995 0.99994 1.00000
  F3 F 0.00082 0.22432 0.21542 1.00000
  F4 F 0.00082 0.22447 0.78469 1.00000
  F5 F 0.50068 0.21005 0.00006 1.00000
  F6 F 0.99918 0.77568 0.78458 1.00000
  F7 F 0.49898 0.75520 0.49996 1.00000
  F8 F 0.50102 0.24480 0.50004 1.00000
Get direct link