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AcSm2Co

Alexandria ALEX

Alex-ID: agm005652245 · Space group: Pnma (#62)

Basic Information

Formula
AcSm2Co
Alex-ID
agm005652245
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
473.25
ų
Cell a
6.5669
Å
Cell b
7.2108
Å
Cell c
9.9943
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSm2Co
Ac
4.00 · 25.0%
Sm
8.00 · 50.0%
Co
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
-0.0551
eV/atom
Corrected total energy
-83.5981
eV
Raw total energy
-83.5981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
19.2616
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC2_280_spg62

Decomposition

Sm5Co2 SmCo Ac

Computed at

2023-07-11 23:02:12.024105

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: agm005652245).

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 agm005652245
data_agm005652245
_cell_length_a     6.56688
_cell_length_b     7.21076
_cell_length_c     9.99432
_cell_angle_alpha  89.99997
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       473.25270
_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 0.64305 0.54817 0.25000 1.00000
  Ac2 Ac 0.85695 0.04817 0.25000 1.00000
  Ac3 Ac 0.35695 0.45183 0.75000 1.00000
  Ac4 Ac 0.14305 0.95183 0.75000 1.00000
  Sm1 Sm 0.17382 0.66705 0.07267 1.00000
  Sm2 Sm 0.32618 0.16705 0.42733 1.00000
  Sm3 Sm 0.82618 0.33295 0.57267 1.00000
  Sm4 Sm 0.67382 0.83295 0.92733 1.00000
  Sm5 Sm 0.82618 0.33295 0.92733 1.00000
  Sm6 Sm 0.67382 0.83295 0.57267 1.00000
  Sm7 Sm 0.17382 0.66705 0.42733 1.00000
  Sm8 Sm 0.32618 0.16705 0.07267 1.00000
  Co1 Co 0.08181 0.38288 0.25000 1.00000
  Co2 Co 0.41819 0.88288 0.25000 1.00000
  Co3 Co 0.91819 0.61712 0.75000 1.00000
  Co4 Co 0.58181 0.11712 0.75000 1.00000
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