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CeSmTc

Alexandria ALEX

Alex-ID: agm005651513 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CeSmTc
Alex-ID
agm005651513
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.37
ų
Cell a
4.3582
Å
Cell b
6.1233
Å
Cell c
7.5325
Å
α angle
121.19
°
β angle
90.00
°
γ angle
110.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSmTc
Ce
2.00 · 33.3%
Sm
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0724
eV/atom
Formation energy
-0.0495
eV/atom
Corrected total energy
-42.3441
eV
Raw total energy
-42.3441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
7.7755
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1317_spg8

Decomposition

CeSm2Tc Ce2Tc CeTc2

Computed at

2023-06-18 13:41:05.599412

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: agm005651513).

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 agm005651513
data_agm005651513
_cell_length_a     4.35817
_cell_length_b     6.12333
_cell_length_c     7.53249
_cell_angle_alpha  121.19037
_cell_angle_beta   90.00004
_cell_angle_gamma  110.84644
_cell_volume       156.37390
_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 0.83101 0.66202 0.44377 1.00000
  Ce2 Ce 0.16899 0.33798 0.55623 1.00000
  Sm1 Sm 0.40902 0.81804 0.13223 1.00000
  Sm2 Sm 0.59098 0.18196 0.86777 1.00000
  Tc1 Tc 0.87877 0.75754 0.78427 1.00000
  Tc2 Tc 0.12123 0.24246 0.21573 1.00000
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