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Ce2InTc

Alexandria ALEX

Alex-ID: agm005655087 · Space group: P2_1/c (#14)

Basic Information

Formula
Ce2InTc
Alex-ID
agm005655087
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
410.06
ų
Cell a
7.2390
Å
Cell b
6.3463
Å
Cell c
8.9261
Å
α angle
90.00
°
β angle
90.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2InTc
Ce
8.00 · 50.0%
In
4.00 · 25.0%
Tc
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0589
eV/atom
Formation energy
-0.2002
eV/atom
Corrected total energy
-103.2174
eV
Raw total energy
-103.2174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
26.1583
Total magnetisation
0.6502
μB

Additional Information

Prototype ID

ABC2_9259_spg14

Decomposition

Ce6InTc2 Ce3In3Tc2 CeTc2

Computed at

2023-07-13 20:12:19.193893

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: agm005655087).

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 agm005655087
data_agm005655087
_cell_length_a     7.23898
_cell_length_b     6.34627
_cell_length_c     8.92605
_cell_angle_alpha  90.00000
_cell_angle_beta   90.29111
_cell_angle_gamma  90.00000
_cell_volume       410.06224
_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 0.31909 0.34363 0.17851 1.00000
  Ce2 Ce 0.81909 0.15637 0.17851 1.00000
  Ce3 Ce 0.19019 0.88151 0.41796 1.00000
  Ce4 Ce 0.18091 0.84363 0.82149 1.00000
  Ce5 Ce 0.80981 0.11849 0.58204 1.00000
  Ce6 Ce 0.30981 0.38151 0.58204 1.00000
  Ce7 Ce 0.68091 0.65637 0.82149 1.00000
  Ce8 Ce 0.69019 0.61849 0.41796 1.00000
  In1 In 0.96451 0.66991 0.12531 1.00000
  In2 In 0.53549 0.16991 0.87469 1.00000
  In3 In 0.46451 0.83009 0.12531 1.00000
  In4 In 0.03549 0.33009 0.87469 1.00000
  Tc1 Tc 0.42419 0.87788 0.62826 1.00000
  Tc2 Tc 0.92419 0.62212 0.62826 1.00000
  Tc3 Tc 0.57581 0.12212 0.37174 1.00000
  Tc4 Tc 0.07581 0.37788 0.37174 1.00000
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