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CaTb6OsI12

Alexandria ALEX

Alex-ID: agm022239690 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
CaTb6OsI12
Alex-ID
agm022239690
Elements
4
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
795.55
ų
Cell a
9.8464
Å
Cell b
9.8464
Å
Cell c
9.8464
Å
α angle
106.98
°
β angle
106.98
°
γ angle
106.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTb6OsI12
Ca
1.00 · 5.0%
Tb
6.00 · 30.0%
Os
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2657
eV/atom
Corrected total energy
-84.9403
eV
Raw total energy
-84.9403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9472
Total magnetisation
2.1004
μB

Additional Information

Prototype ID

ABC6D12_1_spg148

Decomposition

CaTb6OsI12

Computed at

2024-08-25 14:29:02.624962

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: agm022239690).

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 agm022239690
data_agm022239690
_cell_length_a     9.84639
_cell_length_b     9.84639
_cell_length_c     9.84639
_cell_angle_alpha  106.97534
_cell_angle_beta   106.97534
_cell_angle_gamma  106.97534
_cell_volume       795.55317
_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
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Tb1 Tb 0.29886 0.09729 0.02427 1.00000
  Tb2 Tb 0.97573 0.70114 0.90271 1.00000
  Tb3 Tb 0.70114 0.90271 0.97573 1.00000
  Tb4 Tb 0.90271 0.97573 0.70114 1.00000
  Tb5 Tb 0.09729 0.02427 0.29886 1.00000
  Tb6 Tb 0.02427 0.29886 0.09729 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  I1 I 0.84875 0.62213 0.54280 1.00000
  I2 I 0.92581 0.31929 0.77651 1.00000
  I3 I 0.31929 0.77651 0.92581 1.00000
  I4 I 0.77651 0.92581 0.31929 1.00000
  I5 I 0.37787 0.45720 0.15125 1.00000
  I6 I 0.54280 0.84875 0.62213 1.00000
  I7 I 0.22349 0.07419 0.68071 1.00000
  I8 I 0.68071 0.22349 0.07419 1.00000
  I9 I 0.07419 0.68071 0.22349 1.00000
  I10 I 0.45720 0.15125 0.37787 1.00000
  I11 I 0.15125 0.37787 0.45720 1.00000
  I12 I 0.62213 0.54280 0.84875 1.00000
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