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Tb2SmC3

Alexandria ALEX

Alex-ID: agm005882004 · Space group: Imma (#74)

Basic Information

Formula
Tb2SmC3
Alex-ID
agm005882004
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
226.84
ų
Cell a
5.7553
Å
Cell b
7.0445
Å
Cell c
7.0445
Å
α angle
65.27
°
β angle
65.89
°
γ angle
65.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2SmC3
Tb
4.00 · 33.3%
Sm
2.00 · 16.7%
C
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2259
eV/atom
Formation energy
-0.0460
eV/atom
Corrected total energy
-83.8714
eV
Raw total energy
-83.8714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0342
eV
DOS at Fermi level
6.0288
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1007_spg74

Decomposition

Tb4C5 Sm2C

Computed at

2023-08-07 08:47:06.934715

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: agm005882004).

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 agm005882004
data_agm005882004
_cell_length_a     5.75530
_cell_length_b     7.04452
_cell_length_c     7.04452
_cell_angle_alpha  65.26532
_cell_angle_beta   65.88979
_cell_angle_gamma  65.88976
_cell_volume       226.84453
_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
  Tb1 Tb 0.07589 0.09105 0.75717 1.00000
  Tb2 Tb 0.57589 0.25717 0.59105 1.00000
  Tb3 Tb 0.42411 0.74283 0.40895 1.00000
  Tb4 Tb 0.92411 0.90895 0.24283 1.00000
  Sm1 Sm 0.75000 0.71758 0.78242 1.00000
  Sm2 Sm 0.25000 0.28242 0.21758 1.00000
  C1 C 0.38168 0.00000 1.00000 1.00000
  C2 C 0.61832 1.00000 0.00000 1.00000
  C3 C 0.11832 0.50000 0.50000 1.00000
  C4 C 0.00000 0.00000 0.50000 1.00000
  C5 C 0.50000 0.00000 0.50000 1.00000
  C6 C 0.88168 0.50000 0.50000 1.00000
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