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HEAS Data Platform · Materials Science Database

Tm4CoI5

Alexandria ALEX

Alex-ID: agm003657751 · Space group: C2/m (#12)

Basic Information

Formula
Tm4CoI5
Alex-ID
agm003657751
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
332.02
ų
Cell a
4.0012
Å
Cell b
8.7407
Å
Cell c
9.9231
Å
α angle
102.12
°
β angle
101.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4CoI5
Tm
4.00 · 40.0%
Co
1.00 · 10.0%
I
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-0.9965
eV/atom
Corrected total energy
-42.7254
eV
Raw total energy
-42.7254
eV

Electronic Structure

Indirect band gap
0.0515
eV
Direct band gap
0.1109
eV
DOS at Fermi level
4.8341
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C5_9_spg12

Decomposition

Tm3CoI3 Tm7CoI12 Tm5Co2

Computed at

2022-04-06 09:57:38.449643

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: agm003657751).

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 agm003657751
data_agm003657751
_cell_length_a     4.00123
_cell_length_b     8.74074
_cell_length_c     9.92309
_cell_angle_alpha  102.11916
_cell_angle_beta   101.63125
_cell_angle_gamma  90.00000
_cell_volume       332.02026
_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
  Tm1 Tm 0.36323 0.93064 0.72647 1.00000
  Tm2 Tm 0.99983 0.80626 0.99967 1.00000
  Tm3 Tm 0.63677 0.06936 0.27353 1.00000
  Tm4 Tm 0.00017 0.19374 0.00033 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  I1 I 0.83294 0.65738 0.66588 1.00000
  I2 I 0.82340 0.17001 0.64680 1.00000
  I3 I 0.17660 0.82999 0.35320 1.00000
  I4 I 0.50000 0.50000 0.00000 1.00000
  I5 I 0.16706 0.34262 0.33412 1.00000
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