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Sm2HfGeN5

Alexandria ALEX

Alex-ID: agm005149651 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Sm2HfGeN5
Alex-ID
agm005149651
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
236.62
ų
Cell a
3.2951
Å
Cell b
7.1678
Å
Cell c
10.2941
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2HfGeN5
Sm
4.00 · 22.2%
Hf
2.00 · 11.1%
Ge
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1134
eV/atom
Formation energy
-1.2107
eV/atom
Corrected total energy
-149.3538
eV
Raw total energy
-149.3538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
10.8344
Total magnetisation
0.9606
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

Sm3Ge6N11 SmN6 SmHf4N6 SmN

Computed at

2023-01-16 18:50:20.877600

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: agm005149651).

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 agm005149651
data_agm005149651
_cell_length_a     3.29507
_cell_length_b     7.16779
_cell_length_c     10.29406
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.28840
_cell_volume       236.61954
_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 0.86944 0.73889 0.78596 1.00000
  Sm2 Sm 0.11762 0.23523 0.70553 1.00000
  Sm3 Sm 0.13056 0.26111 0.28596 1.00000
  Sm4 Sm 0.88238 0.76477 0.20553 1.00000
  Hf1 Hf 0.78092 0.56184 0.50214 1.00000
  Hf2 Hf 0.21908 0.43816 0.00214 1.00000
  Ge1 Ge 0.50622 0.01243 0.97378 1.00000
  Ge2 Ge 0.49378 0.98757 0.47378 1.00000
  N1 N 0.37047 0.74094 0.00728 1.00000
  N2 N 0.69880 0.39761 0.86549 1.00000
  N3 N 0.50177 0.00355 0.79205 1.00000
  N4 N 0.28971 0.57942 0.64566 1.00000
  N5 N 0.94552 0.89104 0.54608 1.00000
  N6 N 0.62953 0.25906 0.50728 1.00000
  N7 N 0.30120 0.60239 0.36549 1.00000
  N8 N 0.49823 0.99645 0.29205 1.00000
  N9 N 0.71029 0.42058 0.14566 1.00000
  N10 N 0.05448 0.10896 0.04608 1.00000
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