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AcSm3C8

Alexandria ALEX

Alex-ID: agm005972079 · Space group: I-42m (#121)

Basic Information

Formula
AcSm3C8
Alex-ID
agm005972079
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
206.33
ų
Cell a
6.4679
Å
Cell b
6.4686
Å
Cell c
6.4688
Å
α angle
67.15
°
β angle
77.09
°
γ angle
112.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSm3C8
Ac
1.00 · 8.3%
Sm
3.00 · 25.0%
C
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2984
eV/atom
Formation energy
0.1339
eV/atom
Corrected total energy
-90.4632
eV
Raw total energy
-90.4632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
3.3312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_191_spg121

Decomposition

AcC6 Sm4C5 AcC2

Computed at

2023-09-11 18:45:19

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: agm005972079).

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 agm005972079
data_agm005972079
_cell_length_a     6.46788
_cell_length_b     6.46858
_cell_length_c     6.46883
_cell_angle_alpha  67.15255
_cell_angle_beta   77.08504
_cell_angle_gamma  112.84190
_cell_volume       206.33196
_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
  Ac1 Ac 0.00017 0.00000 0.99977 1.00000
  Sm1 Sm 0.74994 0.50001 0.75008 1.00000
  Sm2 Sm 0.24993 0.49999 0.25009 1.00000
  Sm3 Sm 0.50014 1.00000 0.49992 1.00000
  C1 C 0.08415 1.00000 0.56347 1.00000
  C2 C 0.56312 0.64761 0.43693 1.00000
  C3 C 0.91551 0.35239 0.08455 1.00000
  C4 C 0.43649 0.00000 0.91589 1.00000
  C5 C 0.88224 1.00000 0.57391 1.00000
  C6 C 0.57472 0.45709 0.42533 1.00000
  C7 C 0.11763 0.54291 0.88242 1.00000
  C8 C 0.42614 1.00000 0.11776 1.00000
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