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Ce2TcSn

Alexandria ALEX

Alex-ID: agm005654478 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ce2TcSn
Alex-ID
agm005654478
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
184.15
ų
Cell a
5.0188
Å
Cell b
5.0188
Å
Cell c
8.4421
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2TcSn
Ce
4.00 · 50.0%
Tc
2.00 · 25.0%
Sn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1152
eV/atom
Formation energy
-0.2810
eV/atom
Corrected total energy
-54.7214
eV
Raw total energy
-54.7214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.6794
Total magnetisation
2.6159
μB

Additional Information

Prototype ID

ABC2_7190_spg164

Decomposition

Ce6Tc2Sn CeTc2 Ce5Sn4

Computed at

2023-07-13 16:27:25.991105

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: agm005654478).

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 agm005654478
data_agm005654478
_cell_length_a     5.01879
_cell_length_b     5.01878
_cell_length_c     8.44207
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99986
_cell_angle_gamma  60.00005
_cell_volume       184.15195
_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 0.66667 0.66667 0.93733 1.00000
  Ce2 Ce 0.33333 0.33333 0.06267 1.00000
  Ce3 Ce 0.66667 0.66667 0.56289 1.00000
  Ce4 Ce 0.33333 0.33333 0.43711 1.00000
  Tc1 Tc 0.66666 0.66667 0.24965 1.00000
  Tc2 Tc 0.33334 0.33333 0.75035 1.00000
  Sn1 Sn 0.00000 1.00000 0.75006 1.00000
  Sn2 Sn 1.00000 0.00000 0.24994 1.00000
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