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Sm(TcAs)2

Alexandria ALEX

Alex-ID: agm034894405 · Space group: Cmcm (#63)

Basic Information

Formula
Sm(TcAs)2
Alex-ID
agm034894405
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
192.28
ų
Cell a
12.0810
Å
Cell b
12.0810
Å
Cell c
4.0468
Å
α angle
90.00
°
β angle
90.00
°
γ angle
161.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(TcAs)2
Sm
2.00 · 20.0%
Tc
4.00 · 40.0%
As
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-0.6749
eV/atom
Corrected total energy
-76.2581
eV
Raw total energy
-76.2581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
8.2037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_199_spg5

Decomposition

Sm(Tc2As)2 Tc2As3 SmAs

Computed at

2024-11-03 08:22:58.476112

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: agm034894405).

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 agm034894405
data_agm034894405
_cell_length_a     12.08101
_cell_length_b     12.08101
_cell_length_c     4.04680
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  161.00085
_cell_volume       192.28319
_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
  Sm1 Sm 0.65269 0.34731 0.75000 1.00000
  Sm2 Sm 0.34731 0.65269 0.25000 1.00000
  Tc1 Tc 0.96225 0.03775 0.25000 1.00000
  Tc2 Tc 0.53301 0.46699 0.25000 1.00000
  Tc3 Tc 0.03775 0.96225 0.75000 1.00000
  Tc4 Tc 0.46699 0.53301 0.75000 1.00000
  As1 As 0.25032 0.74968 0.75000 1.00000
  As2 As 0.74968 0.25032 0.25000 1.00000
  As3 As 0.10428 0.89572 0.25000 1.00000
  As4 As 0.89572 0.10428 0.75000 1.00000
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