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Sm(ErGe)2

Alexandria ALEX

Alex-ID: agm003398751 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Sm(ErGe)2
Alex-ID
agm003398751
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
267.44
ų
Cell a
4.4966
Å
Cell b
5.6766
Å
Cell c
11.1205
Å
α angle
109.58
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(ErGe)2
Sm
2.00 · 20.0%
Er
4.00 · 40.0%
Ge
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2383
eV/atom
Formation energy
-0.5864
eV/atom
Corrected total energy
-52.0319
eV
Raw total energy
-52.0319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0921
eV
DOS at Fermi level
8.3836
Total magnetisation
0.0343
μB

Additional Information

Prototype ID

AB2C2_97_spg11

Decomposition

Sm2Er3Ge4 Er5Ge3 Sm4Ge3

Computed at

2022-02-10 15:51:12.941631

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: agm003398751).

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 agm003398751
data_agm003398751
_cell_length_a     4.49659
_cell_length_b     5.67661
_cell_length_c     11.12048
_cell_angle_alpha  109.57810
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.44359
_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 0.25000 0.79982 0.21796 1.00000
  Sm2 Sm 0.75000 0.20018 0.78204 1.00000
  Er1 Er 0.25000 0.76558 0.87497 1.00000
  Er2 Er 0.75000 0.23442 0.12503 1.00000
  Er3 Er 0.25000 0.29215 0.54479 1.00000
  Er4 Er 0.75000 0.70785 0.45521 1.00000
  Ge1 Ge 0.25000 0.84999 0.62329 1.00000
  Ge2 Ge 0.75000 0.15001 0.37671 1.00000
  Ge3 Ge 0.25000 0.30280 0.97523 1.00000
  Ge4 Ge 0.75000 0.69720 0.02477 1.00000
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