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Er2CI3

Alexandria ALEX

Alex-ID: agm003428792 · Space group: C2/m (#12)

Basic Information

Formula
Er2CI3
Alex-ID
agm003428792
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
415.82
ų
Cell a
3.9894
Å
Cell b
9.9866
Å
Cell c
12.3120
Å
α angle
60.17
°
β angle
80.68
°
γ angle
78.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2CI3
Er
4.00 · 33.3%
C
2.00 · 16.7%
I
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0935
eV/atom
Formation energy
-0.9883
eV/atom
Corrected total energy
-57.8593
eV
Raw total energy
-57.8593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
5.0130
Total magnetisation
-0.0139
μB

Additional Information

Prototype ID

AB2C3_998_spg12

Decomposition

Er2CI2 ErCI ErI3

Computed at

2022-02-12 21:13:41.019753

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: agm003428792).

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 agm003428792
data_agm003428792
_cell_length_a     3.98941
_cell_length_b     9.98665
_cell_length_c     12.31202
_cell_angle_alpha  60.17049
_cell_angle_beta   80.67625
_cell_angle_gamma  78.47840
_cell_volume       415.82253
_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
  Er1 Er 0.93546 0.43585 0.69324 1.00000
  Er2 Er 0.06454 0.56415 0.30676 1.00000
  Er3 Er 0.60091 0.24026 0.55792 1.00000
  Er4 Er 0.39909 0.75974 0.44208 1.00000
  C1 C 0.48298 0.46835 0.56568 1.00000
  C2 C 0.51702 0.53165 0.43432 1.00000
  I1 I 0.07565 0.07613 0.77257 1.00000
  I2 I 0.92435 0.92387 0.22743 1.00000
  I3 I 0.63109 0.64305 0.09476 1.00000
  I4 I 0.36891 0.35695 0.90524 1.00000
  I5 I 0.79546 0.78339 0.62568 1.00000
  I6 I 0.20454 0.21661 0.37432 1.00000
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