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SrLaH2F8

Alexandria ALEX

Alex-ID: agm007564151 · Space group: Cmmm (#65)

Basic Information

Formula
SrLaH2F8
Alex-ID
agm007564151
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
160.75
ų
Cell a
4.4801
Å
Cell b
4.4801
Å
Cell c
8.9806
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLaH2F8
Sr
1.00 · 8.3%
La
1.00 · 8.3%
H
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0831
eV/atom
Formation energy
-3.1739
eV/atom
Corrected total energy
-62.5474
eV
Raw total energy
-62.5474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
4.5845
Total magnetisation
1.0485
μB

Additional Information

Prototype ID

ABC2D8_13_spg5

Decomposition

SrH2F6 SrH2F4 LaF3

Computed at

2024-03-05 06:36:55.525614

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: agm007564151).

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 agm007564151
data_agm007564151
_cell_length_a     4.48011
_cell_length_b     4.48011
_cell_length_c     8.98063
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.89964
_cell_volume       160.74993
_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
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  La1 La 0.50000 0.50000 0.50000 1.00000
  H1 H 0.00000 0.00000 0.25779 1.00000
  H2 H 0.00000 0.00000 0.74221 1.00000
  F1 F 0.75709 0.75709 0.74150 1.00000
  F2 F 0.81427 0.18573 0.50000 1.00000
  F3 F 0.24291 0.24291 0.74150 1.00000
  F4 F 0.24291 0.24291 0.25850 1.00000
  F5 F 0.18573 0.81427 0.50000 1.00000
  F6 F 0.75709 0.75709 0.25850 1.00000
  F7 F 0.81433 0.18567 0.00000 1.00000
  F8 F 0.18567 0.81433 0.00000 1.00000
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