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Ce2AlTc

Alexandria ALEX

Alex-ID: agm003619476 · Space group: P2_1/c (#14)

Basic Information

Formula
Ce2AlTc
Alex-ID
agm003619476
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
368.24
ų
Cell a
5.9881
Å
Cell b
5.5819
Å
Cell c
11.0243
Å
α angle
87.93
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2AlTc
Ce
8.00 · 50.0%
Al
4.00 · 25.0%
Tc
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1310
eV/atom
Formation energy
-0.1613
eV/atom
Corrected total energy
-106.4975
eV
Raw total energy
-106.4975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
25.5296
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_7606_spg14

Decomposition

Ce2Tc CeAl2Tc Ce

Computed at

2022-04-14 04:35:08.574572

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: agm003619476).

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 agm003619476
data_agm003619476
_cell_length_a     5.98806
_cell_length_b     5.58186
_cell_length_c     11.02427
_cell_angle_alpha  87.92569
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       368.23955
_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 0.83513 0.95893 0.90024 1.00000
  Ce2 Ce 0.16487 0.04107 0.09976 1.00000
  Ce3 Ce 0.33513 0.54107 0.59976 1.00000
  Ce4 Ce 0.66487 0.45893 0.40024 1.00000
  Ce5 Ce 0.73804 0.42819 0.09832 1.00000
  Ce6 Ce 0.26196 0.57181 0.90168 1.00000
  Ce7 Ce 0.23804 0.07181 0.40168 1.00000
  Ce8 Ce 0.76196 0.92819 0.59832 1.00000
  Al1 Al 0.26267 0.54176 0.20945 1.00000
  Al2 Al 0.73733 0.45824 0.79055 1.00000
  Al3 Al 0.76267 0.95824 0.29055 1.00000
  Al4 Al 0.23733 0.04176 0.70945 1.00000
  Tc1 Tc 0.94838 0.33161 0.60207 1.00000
  Tc2 Tc 0.05162 0.66839 0.39793 1.00000
  Tc3 Tc 0.44838 0.16839 0.89793 1.00000
  Tc4 Tc 0.55162 0.83161 0.10207 1.00000
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