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CIF3

Alexandria ALEX

Alex-ID: agm005249156 · Space group: Cmce (#64)

Basic Information

Formula
CIF3
Alex-ID
agm005249156
Elements
3
Sites
20
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
463.77
ų
Cell a
4.9201
Å
Cell b
4.9201
Å
Cell c
19.9718
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CIF3
C
4.00 · 20.0%
I
4.00 · 20.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1678
eV/atom
Formation energy
-1.4792
eV/atom
Corrected total energy
-89.7260
eV
Raw total energy
-89.7260
eV

Electronic Structure

Indirect band gap
3.6682
eV
Direct band gap
3.6742
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_191_spg64

Decomposition

C I CF4

Computed at

2023-05-08 00:38:14.387296

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: agm005249156).

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 agm005249156
data_agm005249156
_cell_length_a     4.92007
_cell_length_b     4.92007
_cell_length_c     19.97180
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.40874
_cell_volume       463.76766
_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
  C1 C 0.81290 0.81290 0.40405 1.00000
  C2 C 0.18710 0.18710 0.59595 1.00000
  C3 C 0.31290 0.31290 0.09595 1.00000
  C4 C 0.68710 0.68710 0.90405 1.00000
  I1 I 0.10768 0.10768 0.18646 1.00000
  I2 I 0.39232 0.39232 0.68646 1.00000
  I3 I 0.60768 0.60768 0.31354 1.00000
  I4 I 0.89232 0.89232 0.81354 1.00000
  F1 F 0.37047 0.09253 0.55863 1.00000
  F2 F 0.59253 0.87047 0.94137 1.00000
  F3 F 0.46345 0.46345 0.88852 1.00000
  F4 F 0.03655 0.03655 0.38852 1.00000
  F5 F 0.87047 0.59253 0.94137 1.00000
  F6 F 0.90747 0.62953 0.44137 1.00000
  F7 F 0.96345 0.96345 0.61148 1.00000
  F8 F 0.53655 0.53655 0.11148 1.00000
  F9 F 0.12953 0.40747 0.05863 1.00000
  F10 F 0.40747 0.12953 0.05863 1.00000
  F11 F 0.09253 0.37047 0.55863 1.00000
  F12 F 0.62953 0.90747 0.44137 1.00000
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