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CrH8SN2O4F3

Alexandria ALEX

Alex-ID: agm006291332 · Space group: Pbcn (#60)

Alexandria Database API

Basic Information

Formula
CrH8SN2O4F3
Alex-ID
agm006291332
Elements
6
Sites
76
Space group
Pbcn (#60)
Crystal system
orthorhombic
Volume
740.75
ų
Cell a
7.2981
Å
Cell b
8.7722
Å
Cell c
11.5706
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrH8SN2O4F3
Cr
4.00 · 5.3%
H
32.00 · 42.1%
S
4.00 · 5.3%
N
8.00 · 10.5%
O
16.00 · 21.1%
F
12.00 · 15.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6117
eV/atom
Corrected total energy
-441.1606
eV
Raw total energy
-419.2181
eV

Electronic Structure

Indirect band gap
2.9002
eV
Direct band gap
2.9002
eV
DOS at Fermi level
0.0000
Total magnetisation
11.9996
μB

Additional Information

Prototype ID

ABC2D3E4F8_0_spg14

Decomposition

CrH8SN2O4F3

Computed at

2024-08-25 00:12:07.609749

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: agm006291332).

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 agm006291332
data_agm006291332
_cell_length_a     7.29810
_cell_length_b     8.77219
_cell_length_c     11.57059
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       740.75381
_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
  Cr1 Cr 0.50000 0.00000 0.50000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  Cr3 Cr 0.00000 0.00000 0.50000 1.00000
  Cr4 Cr 0.00000 0.50000 0.00000 1.00000
  H1 H 0.17772 0.33128 0.22119 1.00000
  H2 H 0.82228 0.16872 0.72119 1.00000
  H3 H 0.82228 0.66872 0.77881 1.00000
  H4 H 0.17772 0.83128 0.27881 1.00000
  H5 H 0.04728 0.34766 0.34145 1.00000
  H6 H 0.95272 0.15234 0.84145 1.00000
  H7 H 0.95272 0.65234 0.65855 1.00000
  H8 H 0.04728 0.84766 0.15855 1.00000
  H9 H 0.25789 0.42578 0.33788 1.00000
  H10 H 0.74211 0.07422 0.83788 1.00000
  H11 H 0.74211 0.57422 0.66212 1.00000
  H12 H 0.25789 0.92578 0.16212 1.00000
  H13 H 0.23044 0.23323 0.34262 1.00000
  H14 H 0.76956 0.26677 0.84262 1.00000
  H15 H 0.76956 0.76677 0.65738 1.00000
  H16 H 0.23044 0.73323 0.15738 1.00000
  H17 H 0.54728 0.15234 0.15855 1.00000
  H18 H 0.45272 0.34766 0.65855 1.00000
  H19 H 0.45272 0.84766 0.84145 1.00000
  H20 H 0.54728 0.65234 0.34145 1.00000
  H21 H 0.73044 0.26677 0.15738 1.00000
  H22 H 0.26956 0.23323 0.65738 1.00000
  H23 H 0.26956 0.73323 0.84262 1.00000
  H24 H 0.73044 0.76677 0.34262 1.00000
  H25 H 0.67772 0.16872 0.27881 1.00000
  H26 H 0.32228 0.33128 0.77881 1.00000
  H27 H 0.32228 0.83128 0.72119 1.00000
  H28 H 0.67772 0.66872 0.22119 1.00000
  H29 H 0.75789 0.07422 0.16212 1.00000
  H30 H 0.24211 0.42578 0.66212 1.00000
  H31 H 0.24211 0.92578 0.83788 1.00000
  H32 H 0.75789 0.57422 0.33788 1.00000
  S1 S 0.75000 0.30170 0.50000 1.00000
  S2 S 0.25000 0.19830 0.00000 1.00000
  S3 S 0.25000 0.69830 0.50000 1.00000
  S4 S 0.75000 0.80170 0.00000 1.00000
  N1 N 0.18015 0.33392 0.31040 1.00000
  N2 N 0.81985 0.16608 0.81040 1.00000
  N3 N 0.81985 0.66608 0.68960 1.00000
  N4 N 0.18015 0.83392 0.18960 1.00000
  N5 N 0.68015 0.16608 0.18960 1.00000
  N6 N 0.31985 0.33392 0.68960 1.00000
  N7 N 0.31985 0.83392 0.81040 1.00000
  N8 N 0.68015 0.66608 0.31040 1.00000
  O1 O 0.10759 0.29928 0.05713 1.00000
  O2 O 0.89241 0.20072 0.55713 1.00000
  O3 O 0.89241 0.70072 0.94287 1.00000
  O4 O 0.10759 0.79928 0.44287 1.00000
  O5 O 0.60759 0.20072 0.44287 1.00000
  O6 O 0.39241 0.29928 0.94287 1.00000
  O7 O 0.39241 0.79928 0.55713 1.00000
  O8 O 0.60759 0.70072 0.05713 1.00000
  O9 O 0.66495 0.39490 0.59090 1.00000
  O10 O 0.33505 0.10510 0.09090 1.00000
  O11 O 0.33505 0.60510 0.40910 1.00000
  O12 O 0.66495 0.89490 0.90910 1.00000
  O13 O 0.83505 0.39490 0.40910 1.00000
  O14 O 0.16495 0.10510 0.90910 1.00000
  O15 O 0.16495 0.60510 0.59090 1.00000
  O16 O 0.83505 0.89490 0.09090 1.00000
  F1 F 0.47130 0.44477 0.15783 1.00000
  F2 F 0.52870 0.05523 0.65783 1.00000
  F3 F 0.52870 0.55523 0.84217 1.00000
  F4 F 0.47130 0.94477 0.34217 1.00000
  F5 F 0.97130 0.05523 0.34217 1.00000
  F6 F 0.02870 0.44477 0.84217 1.00000
  F7 F 0.02870 0.94477 0.65783 1.00000
  F8 F 0.97130 0.55523 0.15783 1.00000
  F9 F 0.25000 0.09596 0.50000 1.00000
  F10 F 0.75000 0.40404 0.00000 1.00000
  F11 F 0.75000 0.90404 0.50000 1.00000
  F12 F 0.25000 0.59596 0.00000 1.00000
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