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HEAS Data Platform · Materials Science Database

Sm2ZnSnGe

Alexandria ALEX

Alex-ID: agm005000571 · Space group: Pmmn (#59)

Basic Information

Formula
Sm2ZnSnGe
Alex-ID
agm005000571
Elements
4
Sites
10
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
258.88
ų
Cell a
4.4814
Å
Cell b
7.6991
Å
Cell c
7.5034
Å
α angle
90.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2ZnSnGe
Sm
4.00 · 40.0%
Zn
2.00 · 20.0%
Sn
2.00 · 20.0%
Ge
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0845
eV/atom
Formation energy
-0.6371
eV/atom
Corrected total energy
-45.0617
eV
Raw total energy
-45.0617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
2.8372
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1543_spg11

Decomposition

SmSn SmZnGe

Computed at

2022-08-05 19:38:59.019531

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: agm005000571).

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 agm005000571
data_agm005000571
_cell_length_a     4.48137
_cell_length_b     7.69905
_cell_length_c     7.50339
_cell_angle_alpha  90.01808
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.88400
_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 0.75000 0.78008 0.50368 1.00000
  Sm2 Sm 0.75000 0.77970 0.99624 1.00000
  Sm3 Sm 0.25000 0.21992 0.49632 1.00000
  Sm4 Sm 0.25000 0.22030 0.00376 1.00000
  Zn1 Zn 0.25000 0.59330 0.74942 1.00000
  Zn2 Zn 0.75000 0.40670 0.25058 1.00000
  Sn1 Sn 0.25000 0.59733 0.25019 1.00000
  Sn2 Sn 0.75000 0.40267 0.74981 1.00000
  Ge1 Ge 0.25000 0.91575 0.75015 1.00000
  Ge2 Ge 0.75000 0.08425 0.24985 1.00000
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