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Ce3TmIn4

Alexandria ALEX

Alex-ID: agm064066962 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ce3TmIn4
Alex-ID
agm064066962
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
217.35
ų
Cell a
4.8730
Å
Cell b
4.8730
Å
Cell c
9.7794
Å
α angle
75.60
°
β angle
104.40
°
γ angle
89.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3TmIn4
Ce
3.00 · 37.5%
Tm
1.00 · 12.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-0.3564
eV/atom
Corrected total energy
-36.2031
eV
Raw total energy
-36.2031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
18.5832
Total magnetisation
3.4307
μB

Additional Information

Prototype ID

AB3C4_605_spg139

Decomposition

Ce3TmIn4

Computed at

2025-03-29 07:24:58

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: agm064066962).

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 agm064066962
data_agm064066962
_cell_length_a     4.87298
_cell_length_b     4.87298
_cell_length_c     9.77942
_cell_angle_alpha  75.60212
_cell_angle_beta   104.39788
_cell_angle_gamma  89.87287
_cell_volume       217.35497
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.25219 0.74781 0.50466 1.00000
  Ce3 Ce 0.74781 0.25219 0.49534 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  In1 In 0.12283 0.37744 0.24524 1.00000
  In2 In 0.87717 0.62256 0.75476 1.00000
  In3 In 0.37744 0.12283 0.75476 1.00000
  In4 In 0.62256 0.87717 0.24524 1.00000
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