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SmTm3C8

Alexandria ALEX

Alex-ID: agm005972085 · Space group: Fmm2 (#42)

Basic Information

Formula
SmTm3C8
Alex-ID
agm005972085
Elements
3
Sites
12
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
178.82
ų
Cell a
6.1465
Å
Cell b
6.2519
Å
Cell c
6.1476
Å
α angle
65.00
°
β angle
81.93
°
γ angle
115.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTm3C8
Sm
1.00 · 8.3%
Tm
3.00 · 25.0%
C
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3864
eV/atom
Formation energy
0.1260
eV/atom
Corrected total energy
-90.4174
eV
Raw total energy
-90.4174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0491
eV
DOS at Fermi level
4.0943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_135_spg121

Decomposition

Tm4C7 Sm4C5 C

Computed at

2023-09-07 20:44:10.037378

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: agm005972085).

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 agm005972085
data_agm005972085
_cell_length_a     6.14647
_cell_length_b     6.25192
_cell_length_c     6.14763
_cell_angle_alpha  64.99799
_cell_angle_beta   81.92976
_cell_angle_gamma  114.99530
_cell_volume       178.81892
_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 0.99796 1.00000 0.00195 1.00000
  Tm1 Tm 0.73052 0.50002 0.76949 1.00000
  Tm2 Tm 0.23051 0.49998 0.26951 1.00000
  Tm3 Tm 0.50274 1.00000 0.49727 1.00000
  C1 C 0.09954 0.00000 0.56092 1.00000
  C2 C 0.56948 0.66105 0.43056 1.00000
  C3 C 0.90843 0.33895 0.09161 1.00000
  C4 C 0.43920 1.00000 0.90049 1.00000
  C5 C 0.88636 1.00000 0.59998 1.00000
  C6 C 0.61518 0.49494 0.38490 1.00000
  C7 C 0.12023 0.50506 0.87984 1.00000
  C8 C 0.40002 0.00000 0.11362 1.00000
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