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Ce2Tm(ScIn2)3

Alexandria ALEX

Alex-ID: agm032152696 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Tm(ScIn2)3
Alex-ID
agm032152696
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.81
ų
Cell a
7.4474
Å
Cell b
7.4474
Å
Cell c
10.0441
Å
α angle
63.59
°
β angle
116.41
°
γ angle
143.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Tm(ScIn2)3
Ce
2.00 · 16.7%
Tm
1.00 · 8.3%
Sc
3.00 · 25.0%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-0.3875
eV/atom
Corrected total energy
-56.6013
eV
Raw total energy
-56.6013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
15.6736
Total magnetisation
3.1590
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

CeTm3In4 CeScIn2 ScIn

Computed at

2025-01-01 05:41:09

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: agm032152696).

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 agm032152696
data_agm032152696
_cell_length_a     7.44742
_cell_length_b     7.44742
_cell_length_c     10.04414
_cell_angle_alpha  63.58616
_cell_angle_beta   116.41384
_cell_angle_gamma  143.19355
_cell_volume       294.80657
_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 0.32372 0.67628 0.50029 1.00000
  Ce2 Ce 0.67628 0.32372 0.49971 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.16743 0.83257 0.00240 1.00000
  Sc2 Sc 0.83257 0.16743 0.99760 1.00000
  Sc3 Sc 0.50000 0.50000 0.00000 1.00000
  In1 In 0.92688 0.07312 0.76777 1.00000
  In2 In 0.74827 0.25173 0.23223 1.00000
  In3 In 0.07312 0.92688 0.23223 1.00000
  In4 In 0.58698 0.41302 0.76145 1.00000
  In5 In 0.25173 0.74827 0.76777 1.00000
  In6 In 0.41302 0.58698 0.23855 1.00000
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