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CaTm3In4

Alexandria ALEX

Alex-ID: agm016572973 · Space group: I4/mmm (#139)

Basic Information

Formula
CaTm3In4
Alex-ID
agm016572973
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
210.23
ų
Cell a
5.2993
Å
Cell b
5.2993
Å
Cell c
8.3835
Å
α angle
71.38
°
β angle
108.62
°
γ angle
90.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTm3In4
Ca
1.00 · 12.5%
Tm
3.00 · 37.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-0.4073
eV/atom
Corrected total energy
-29.7532
eV
Raw total energy
-29.7532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6211
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Ca2TmIn3 TmIn

Computed at

2025-06-30 20:11:13

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: agm016572973).

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 agm016572973
data_agm016572973
_cell_length_a     5.29932
_cell_length_b     5.29932
_cell_length_c     8.38348
_cell_angle_alpha  71.38418
_cell_angle_beta   108.61582
_cell_angle_gamma  90.33340
_cell_volume       210.22692
_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
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Tm2 Tm 0.75305 0.24695 0.00589 1.00000
  Tm3 Tm 0.24695 0.75305 0.99411 1.00000
  In1 In 0.37343 0.12681 0.24651 1.00000
  In2 In 0.62657 0.87319 0.75349 1.00000
  In3 In 0.12681 0.37343 0.75349 1.00000
  In4 In 0.87319 0.62657 0.24651 1.00000
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