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CaTlSnHIr

Alexandria ALEX

Alex-ID: agm002075271 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
CaTlSnHIr
Alex-ID
agm002075271
Elements
5
Sites
15
Space group
R3m (#160)
Crystal system
trigonal
Volume
303.65
ų
Cell a
4.6819
Å
Cell b
4.6819
Å
Cell c
15.9955
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTlSnHIr
Ca
3.00 · 20.0%
Tl
3.00 · 20.0%
Sn
3.00 · 20.0%
H
3.00 · 20.0%
Ir
3.00 · 20.0%

Energy & Stability

Energy above hull
0.2085
eV/atom
Formation energy
-0.2769
eV/atom
Corrected total energy
-65.5696
eV
Raw total energy
-65.5696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2693
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE_875_spg160

Decomposition

Ca(Sn3Ir2)2 Ca2H5Ir CaSn2Ir CaIr2 Tl

Computed at

2021-11-09 03:25:22.269244

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: agm002075271).

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 agm002075271
data_agm002075271
_cell_length_a     4.68193
_cell_length_b     4.68193
_cell_length_c     15.99550
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       303.65311
_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 0.00000 0.00000 0.82561 1.00000
  Ca2 Ca 0.33333 0.66667 0.49228 1.00000
  Ca3 Ca 0.66667 0.33333 0.15894 1.00000
  Tl1 Tl 0.00000 0.00000 0.26298 1.00000
  Tl2 Tl 0.33333 0.66667 0.92965 1.00000
  Tl3 Tl 0.66667 0.33333 0.59631 1.00000
  Sn1 Sn 0.00000 0.00000 0.03620 1.00000
  Sn2 Sn 0.33333 0.66667 0.70287 1.00000
  Sn3 Sn 0.66667 0.33333 0.36953 1.00000
  H1 H 0.00000 0.00000 0.52469 1.00000
  H2 H 0.33333 0.66667 0.19135 1.00000
  H3 H 0.66667 0.33333 0.85802 1.00000
  Ir1 Ir 0.00000 0.00000 0.62836 1.00000
  Ir2 Ir 0.33333 0.66667 0.29503 1.00000
  Ir3 Ir 0.66667 0.33333 0.96169 1.00000
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