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Er7PtI12

Alexandria ALEX

Alex-ID: agm005804918 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Er7PtI12
Alex-ID
agm005804918
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
755.89
ų
Cell a
9.7178
Å
Cell b
9.7178
Å
Cell c
9.7178
Å
α angle
107.40
°
β angle
107.40
°
γ angle
107.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er7PtI12
Er
7.00 · 35.0%
Pt
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-1.2476
eV/atom
Corrected total energy
-81.5820
eV
Raw total energy
-81.5820
eV

Electronic Structure

Indirect band gap
0.0138
eV
Direct band gap
0.1512
eV
DOS at Fermi level
4.7211
Total magnetisation
0.6435
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Er2Pt Er ErI3

Computed at

2023-07-15 19:35:35.229170

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: agm005804918).

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 agm005804918
data_agm005804918
_cell_length_a     9.71783
_cell_length_b     9.71783
_cell_length_c     9.71783
_cell_angle_alpha  107.39548
_cell_angle_beta   107.39551
_cell_angle_gamma  107.39549
_cell_volume       755.88505
_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 0.96921 0.69785 0.89899 1.00000
  Er2 Er 0.30215 0.10101 0.03079 1.00000
  Er3 Er 0.10101 0.03079 0.30215 1.00000
  Er4 Er 0.50000 0.50000 0.50000 1.00000
  Er5 Er 0.89899 0.96921 0.69785 1.00000
  Er6 Er 0.69785 0.89899 0.96921 1.00000
  Er7 Er 0.03079 0.30215 0.10101 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92623 0.32245 0.77674 1.00000
  I2 I 0.67755 0.22326 0.07377 1.00000
  I3 I 0.46901 0.15954 0.39083 1.00000
  I4 I 0.84046 0.60917 0.53099 1.00000
  I5 I 0.22326 0.07377 0.67755 1.00000
  I6 I 0.60917 0.53099 0.84046 1.00000
  I7 I 0.39083 0.46901 0.15954 1.00000
  I8 I 0.77674 0.92623 0.32245 1.00000
  I9 I 0.15954 0.39083 0.46901 1.00000
  I10 I 0.53099 0.84046 0.60917 1.00000
  I11 I 0.32245 0.77674 0.92623 1.00000
  I12 I 0.07377 0.67755 0.22326 1.00000
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