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NaSrErMgF8

Alexandria ALEX

Alex-ID: agm011227768 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
NaSrErMgF8
Alex-ID
agm011227768
Elements
5
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
160.64
ų
Cell a
6.5984
Å
Cell b
6.5984
Å
Cell c
6.5984
Å
α angle
130.87
°
β angle
130.87
°
γ angle
72.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSrErMgF8
Na
1.00 · 8.3%
Sr
1.00 · 8.3%
Er
1.00 · 8.3%
Mg
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0891
eV/atom
Formation energy
-3.9477
eV/atom
Corrected total energy
-67.9031
eV
Raw total energy
-67.9031
eV

Electronic Structure

Indirect band gap
6.3676
eV
Direct band gap
6.3676
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE8_3_spg119

Decomposition

NaErF4 NaMgF3 Sr4Er3F17 MgF2

Computed at

2024-05-29 02:01:32.411255

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: agm011227768).

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 agm011227768
data_agm011227768
_cell_length_a     6.59838
_cell_length_b     6.59838
_cell_length_c     6.59838
_cell_angle_alpha  130.87301
_cell_angle_beta   130.87301
_cell_angle_gamma  72.01492
_cell_volume       160.63927
_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 0.00000 0.00000 0.00000 1.00000
  Sr1 Sr 0.75000 0.25000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Mg1 Mg 0.25000 0.75000 0.50000 1.00000
  F1 F 0.15186 0.62956 0.03124 1.00000
  F2 F 0.87938 0.84814 0.47770 1.00000
  F3 F 0.59832 0.12062 0.96876 1.00000
  F4 F 0.37044 0.40168 0.52230 1.00000
  F5 F 0.87938 0.40168 0.03124 1.00000
  F6 F 0.59832 0.62956 0.47770 1.00000
  F7 F 0.37044 0.84814 0.96876 1.00000
  F8 F 0.15186 0.12062 0.52230 1.00000
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