Sm3Co4(NiGe3)2

Alexandria ALEX

Alex-ID: agm009508459 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula

Sm3Co4(NiGe3)2

Alex-ID

agm009508459

Elements

Sites

Space group

P4mm (#99)

Crystal system

tetragonal

Volume

489.71

Å³

Cell a

4.0693

Cell b

4.0693

Cell c

29.5734

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sm3Co4(NiGe3)2

6.00 · 20.0%

8.00 · 26.7%

4.00 · 13.3%

12.00 · 40.0%

Energy & Stability

Energy above hull

0.0184

eV/atom

Formation energy

-0.6131

eV/atom

Corrected total energy

-182.2693

Raw total energy

-182.2693

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0008

DOS at Fermi level

17.4269

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C4D6_1_spg99

Decomposition

Sm(NiGe)2 Sm(CoGe)2

Computed at

2025-03-09 08:08:04.626899

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: agm009508459).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm009508459
data_agm009508459
_cell_length_a     4.06930
_cell_length_b     4.06930
_cell_length_c     29.57338
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       489.71188
_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 0.50000 0.50000 0.08383 1.00000
  Sm2 Sm 0.50000 0.50000 0.41741 1.00000
  Sm3 Sm 0.50000 0.50000 0.75012 1.00000
  Sm4 Sm 0.00000 0.00000 0.24989 1.00000
  Sm5 Sm 0.00000 0.00000 0.58184 1.00000
  Sm6 Sm 0.00000 0.00000 0.91479 1.00000
  Co1 Co 0.00000 0.00000 0.45738 1.00000
  Co2 Co 0.00000 0.00000 0.79034 1.00000
  Co3 Co 0.50000 0.00000 0.99989 1.00000
  Co4 Co 0.50000 0.00000 0.33365 1.00000
  Co5 Co 0.50000 0.00000 0.66648 1.00000
  Co6 Co 0.00000 0.50000 0.99989 1.00000
  Co7 Co 0.00000 0.50000 0.33365 1.00000
  Co8 Co 0.00000 0.50000 0.66648 1.00000
  Ni1 Ni 0.50000 0.50000 0.21057 1.00000
  Ni2 Ni 0.50000 0.50000 0.54338 1.00000
  Ni3 Ni 0.50000 0.50000 0.87645 1.00000
  Ni4 Ni 0.00000 0.00000 0.12338 1.00000
  Ge1 Ge 0.50000 0.00000 0.16690 1.00000
  Ge2 Ge 0.50000 0.00000 0.49955 1.00000
  Ge3 Ge 0.50000 0.00000 0.83252 1.00000
  Ge4 Ge 0.00000 0.50000 0.16690 1.00000
  Ge5 Ge 0.00000 0.50000 0.49955 1.00000
  Ge6 Ge 0.00000 0.50000 0.83252 1.00000
  Ge7 Ge 0.50000 0.50000 0.29162 1.00000
  Ge8 Ge 0.50000 0.50000 0.62457 1.00000
  Ge9 Ge 0.50000 0.50000 0.95768 1.00000
  Ge10 Ge 0.00000 0.00000 0.04228 1.00000
  Ge11 Ge 0.00000 0.00000 0.37681 1.00000
  Ge12 Ge 0.00000 0.00000 0.70969 1.00000

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