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SmZrGe

Alexandria ALEX

Alex-ID: agm005676512 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
SmZrGe
Alex-ID
agm005676512
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
144.00
ų
Cell a
4.1964
Å
Cell b
4.1964
Å
Cell c
8.6993
Å
α angle
103.96
°
β angle
103.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmZrGe
Sm
2.00 · 33.3%
Zr
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-0.6759
eV/atom
Corrected total energy
-39.8337
eV
Raw total energy
-39.8337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
6.8489
Total magnetisation
1.2244
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

Sm5Ge3 Zr2Ge Sm

Computed at

2023-06-17 13:00:12.899935

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: agm005676512).

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 agm005676512
data_agm005676512
_cell_length_a     4.19639
_cell_length_b     4.19638
_cell_length_c     8.69930
_cell_angle_alpha  103.95682
_cell_angle_beta   103.95685
_cell_angle_gamma  90.00000
_cell_volume       144.00457
_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 0.67782 0.67782 0.35564 1.00000
  Sm2 Sm 0.32218 0.32218 0.64436 1.00000
  Zr1 Zr 0.50000 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.50000 0.00000 1.00000
  Ge1 Ge 0.12658 0.12658 0.25316 1.00000
  Ge2 Ge 0.87342 0.87342 0.74684 1.00000
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