Navigation

HEAS Data Platform · Materials Science Database

SmTh3C5

Alexandria ALEX

Alex-ID: agm072581900 · Space group: Amm2 (#38)

Basic Information

Formula
SmTh3C5
Alex-ID
agm072581900
Elements
3
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
162.74
ų
Cell a
6.9494
Å
Cell b
6.9494
Å
Cell c
3.6935
Å
α angle
90.00
°
β angle
90.00
°
γ angle
114.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTh3C5
Sm
1.00 · 11.1%
Th
3.00 · 33.3%
C
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1370
eV/atom
Formation energy
-0.1219
eV/atom
Corrected total energy
-74.2073
eV
Raw total energy
-74.2073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1485_spg8

Decomposition

Th2C3 Sm4C5 Th6C5

Computed at

2024-09-23 20:05:38.833185

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: agm072581900).

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 agm072581900
data_agm072581900
_cell_length_a     6.94938
_cell_length_b     6.94938
_cell_length_c     3.69347
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.16329
_cell_volume       162.74357
_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 0.98004 0.98004 0.50000 1.00000
  Th1 Th 0.49333 0.49333 0.00000 1.00000
  Th2 Th 0.98961 0.44544 0.00000 1.00000
  Th3 Th 0.44544 0.98961 0.00000 1.00000
  C1 C 0.18778 0.18778 0.00000 1.00000
  C2 C 0.65123 0.31725 0.50000 1.00000
  C3 C 0.31725 0.65123 0.50000 1.00000
  C4 C 0.18170 0.75337 0.50000 1.00000
  C5 C 0.75337 0.18170 0.50000 1.00000
Get direct link