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Cs2Er10Fe2I17

Alexandria ALEX

Alex-ID: agm009115136 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs2Er10Fe2I17
Alex-ID
agm009115136
Elements
4
Sites
31
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,178.85
ų
Cell a
11.3317
Å
Cell b
11.3317
Å
Cell c
9.7135
Å
α angle
86.38
°
β angle
86.38
°
γ angle
108.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Er10Fe2I17
Cs
2.00 · 6.5%
Er
10.00 · 32.3%
Fe
2.00 · 6.5%
I
17.00 · 54.8%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-1.1434
eV/atom
Corrected total energy
-126.0645
eV
Raw total energy
-126.0645
eV

Electronic Structure

Indirect band gap
0.0009
eV
Direct band gap
0.0411
eV
DOS at Fermi level
11.7615
Total magnetisation
0.2148
μB

Additional Information

Prototype ID

A2B2C10D17_1_spg12

Decomposition

Cs3Er2I9 CsEr6FeI10 Er2Fe2I

Computed at

2024-08-26 02:08:47.473473

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: agm009115136).

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 agm009115136
data_agm009115136
_cell_length_a     11.33166
_cell_length_b     11.33166
_cell_length_c     9.71354
_cell_angle_alpha  86.38111
_cell_angle_beta   86.38111
_cell_angle_gamma  108.07584
_cell_volume       1178.85441
_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
  Cs1 Cs 0.66308 0.33692 0.50000 1.00000
  Cs2 Cs 0.33692 0.66308 0.50000 1.00000
  Er1 Er 0.71818 0.00450 0.93294 1.00000
  Er2 Er 0.28182 0.99550 0.06706 1.00000
  Er3 Er 0.99550 0.28182 0.06706 1.00000
  Er4 Er 0.00450 0.71818 0.93294 1.00000
  Er5 Er 0.68700 0.68700 0.05407 1.00000
  Er6 Er 0.31300 0.31300 0.94593 1.00000
  Er7 Er 0.93988 0.93988 0.17732 1.00000
  Er8 Er 0.06012 0.06012 0.82268 1.00000
  Er9 Er 0.80063 0.80063 0.70366 1.00000
  Er10 Er 0.19937 0.19937 0.29634 1.00000
  Fe1 Fe 0.86871 0.86871 0.93773 1.00000
  Fe2 Fe 0.13129 0.13129 0.06227 1.00000
  I1 I 0.62191 0.94993 0.64872 1.00000
  I2 I 0.37809 0.05007 0.35128 1.00000
  I3 I 0.05007 0.37809 0.35128 1.00000
  I4 I 0.94993 0.62191 0.64872 1.00000
  I5 I 0.52222 0.18597 0.92375 1.00000
  I6 I 0.47778 0.81403 0.07625 1.00000
  I7 I 0.81403 0.47778 0.07625 1.00000
  I8 I 0.18597 0.52222 0.92375 1.00000
  I9 I 0.56757 0.56757 0.79310 1.00000
  I10 I 0.43243 0.43243 0.20690 1.00000
  I11 I 0.24783 0.89793 0.77446 1.00000
  I12 I 0.75217 0.10207 0.22554 1.00000
  I13 I 0.10207 0.75217 0.22554 1.00000
  I14 I 0.89793 0.24783 0.77446 1.00000
  I15 I 0.28453 0.28453 0.63223 1.00000
  I16 I 0.71547 0.71547 0.36777 1.00000
  I17 I 0.00000 0.00000 0.50000 1.00000
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