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Sm2Tm3Co2

Alexandria ALEX

Alex-ID: agm003311892 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Tm3Co2
Alex-ID
agm003311892
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.22
ų
Cell a
3.6072
Å
Cell b
6.2879
Å
Cell c
8.9041
Å
α angle
115.26
°
β angle
90.00
°
γ angle
106.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Tm3Co2
Sm
2.00 · 28.6%
Tm
3.00 · 42.9%
Co
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-0.1600
eV/atom
Corrected total energy
-38.2289
eV
Raw total energy
-38.2289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3839
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B2C3_194_spg12

Decomposition

Tm7Co3 TmCo Sm3Co

Computed at

2022-01-23 07:21:07.259151

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: agm003311892).

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 agm003311892
data_agm003311892
_cell_length_a     3.60722
_cell_length_b     6.28789
_cell_length_c     8.90409
_cell_angle_alpha  115.26176
_cell_angle_beta   90.00000
_cell_angle_gamma  106.66880
_cell_volume       173.21683
_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 0.83026 0.66051 0.19846 1.00000
  Sm2 Sm 0.16974 0.33949 0.80154 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Tm2 Tm 0.61980 0.23961 0.42595 1.00000
  Tm3 Tm 0.38020 0.76039 0.57405 1.00000
  Co1 Co 0.82425 0.64850 0.75819 1.00000
  Co2 Co 0.17575 0.35150 0.24181 1.00000
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