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CeTm2InAu4

Alexandria ALEX

Alex-ID: agm004804425 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CeTm2InAu4
Alex-ID
agm004804425
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
183.63
ų
Cell a
5.0389
Å
Cell b
5.0389
Å
Cell c
8.8434
Å
α angle
73.45
°
β angle
73.45
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTm2InAu4
Ce
1.00 · 12.5%
Tm
2.00 · 25.0%
In
1.00 · 12.5%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1062
eV/atom
Formation energy
-0.6838
eV/atom
Corrected total energy
-36.2264
eV
Raw total energy
-36.2264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4656
Total magnetisation
0.7453
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Tm2InAu2 TmAu2 Ce2InAu2

Computed at

2022-07-14 08:41:45.403171

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: agm004804425).

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 agm004804425
data_agm004804425
_cell_length_a     5.03886
_cell_length_b     5.03886
_cell_length_c     8.84343
_cell_angle_alpha  73.44756
_cell_angle_beta   73.44756
_cell_angle_gamma  60.00000
_cell_volume       183.63070
_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
  Tm1 Tm 0.75925 0.75925 0.72225 1.00000
  Tm2 Tm 0.24075 0.24075 0.27775 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.36710 0.36710 0.89871 1.00000
  Au2 Au 0.87992 0.87992 0.36024 1.00000
  Au3 Au 0.12008 0.12008 0.63976 1.00000
  Au4 Au 0.63290 0.63290 0.10129 1.00000
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