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HEAS Data Platform · Materials Science Database

Tm7PdI12

Alexandria ALEX

Alex-ID: agm005807936 · Space group: R-3 (#148)

Basic Information

Formula
Tm7PdI12
Alex-ID
agm005807936
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
746.11
ų
Cell a
9.6702
Å
Cell b
9.6702
Å
Cell c
9.6702
Å
α angle
107.34
°
β angle
107.34
°
γ angle
107.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm7PdI12
Tm
7.00 · 35.0%
Pd
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
-1.1627
eV/atom
Corrected total energy
-78.3489
eV
Raw total energy
-78.3488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0976
eV
DOS at Fermi level
5.6297
Total magnetisation
0.5003
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Tm2Pd Tm TmI3

Computed at

2023-07-16 04:32:58.717326

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: agm005807936).

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 agm005807936
data_agm005807936
_cell_length_a     9.67020
_cell_length_b     9.67020
_cell_length_c     9.67020
_cell_angle_alpha  107.33524
_cell_angle_beta   107.33524
_cell_angle_gamma  107.33524
_cell_volume       746.10568
_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 0.96954 0.69856 0.89995 1.00000
  Tm2 Tm 0.30144 0.10005 0.03046 1.00000
  Tm3 Tm 0.10005 0.03046 0.30144 1.00000
  Tm4 Tm 0.50000 0.50000 0.50000 1.00000
  Tm5 Tm 0.89995 0.96954 0.69856 1.00000
  Tm6 Tm 0.69856 0.89995 0.96954 1.00000
  Tm7 Tm 0.03046 0.30144 0.10005 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92763 0.32495 0.77696 1.00000
  I2 I 0.67505 0.22304 0.07237 1.00000
  I3 I 0.46886 0.15988 0.39142 1.00000
  I4 I 0.84012 0.60858 0.53114 1.00000
  I5 I 0.22304 0.07237 0.67505 1.00000
  I6 I 0.60858 0.53114 0.84012 1.00000
  I7 I 0.39142 0.46886 0.15988 1.00000
  I8 I 0.77696 0.92763 0.32495 1.00000
  I9 I 0.15988 0.39142 0.46886 1.00000
  I10 I 0.53114 0.84012 0.60858 1.00000
  I11 I 0.32495 0.77696 0.92763 1.00000
  I12 I 0.07237 0.67505 0.22304 1.00000
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