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Sm5(GeIr)2

Alexandria ALEX

Alex-ID: agm009672972 · Space group: Cmce (#64)

Basic Information

Formula
Sm5(GeIr)2
Alex-ID
agm009672972
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
448.43
ų
Cell a
8.5391
Å
Cell b
8.5391
Å
Cell c
7.6645
Å
α angle
90.00
°
β angle
90.00
°
γ angle
126.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5(GeIr)2
Sm
10.00 · 55.6%
Ge
4.00 · 22.2%
Ir
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0961
eV/atom
Formation energy
-0.6819
eV/atom
Corrected total energy
-113.4230
eV
Raw total energy
-113.4230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0683
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_258_spg64

Decomposition

Sm3Ge2Ir Sm4Ge3 Sm5Ir3

Computed at

2024-03-25 22:29:15.385737

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: agm009672972).

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 agm009672972
data_agm009672972
_cell_length_a     8.53912
_cell_length_b     8.53912
_cell_length_c     7.66446
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  126.64038
_cell_volume       448.43253
_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 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.82248 0.53037 0.16500 1.00000
  Sm4 Sm 0.46963 0.17752 0.83500 1.00000
  Sm5 Sm 0.96963 0.67752 0.66500 1.00000
  Sm6 Sm 0.32248 0.03037 0.33500 1.00000
  Sm7 Sm 0.17752 0.46963 0.83500 1.00000
  Sm8 Sm 0.53037 0.82248 0.16500 1.00000
  Sm9 Sm 0.03037 0.32248 0.33500 1.00000
  Sm10 Sm 0.67752 0.96963 0.66500 1.00000
  Ge1 Ge 0.87851 0.87851 0.38251 1.00000
  Ge2 Ge 0.12149 0.12149 0.61749 1.00000
  Ge3 Ge 0.62149 0.62149 0.88251 1.00000
  Ge4 Ge 0.37851 0.37851 0.11749 1.00000
  Ir1 Ir 0.19978 0.80022 0.00000 1.00000
  Ir2 Ir 0.69978 0.30022 0.50000 1.00000
  Ir3 Ir 0.80022 0.19978 0.00000 1.00000
  Ir4 Ir 0.30022 0.69978 0.50000 1.00000
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