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Sm3ErSb4

Alexandria ALEX

Alex-ID: agm062963841 · Space group: P2/c (#13)

Basic Information

Formula
Sm3ErSb4
Alex-ID
agm062963841
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
496.18
ų
Cell a
7.6888
Å
Cell b
8.9011
Å
Cell c
7.6909
Å
α angle
90.00
°
β angle
109.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3ErSb4
Sm
6.00 · 37.5%
Er
2.00 · 12.5%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-1.1518
eV/atom
Corrected total energy
-88.8742
eV
Raw total energy
-88.8742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
1.2457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

SmEr2Sb3 SmSb

Computed at

2025-02-06 11:34:32

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: agm062963841).

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 agm062963841
data_agm062963841
_cell_length_a     7.68884
_cell_length_b     8.90110
_cell_length_c     7.69086
_cell_angle_alpha  90.00000
_cell_angle_beta   109.49422
_cell_angle_gamma  90.00000
_cell_volume       496.18233
_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 0.50000 0.62558 0.75000 1.00000
  Sm2 Sm 0.50000 0.37442 0.25000 1.00000
  Sm3 Sm 0.00000 0.37444 0.75000 1.00000
  Sm4 Sm 0.00000 0.87519 0.75000 1.00000
  Sm5 Sm 0.00000 0.62556 0.25000 1.00000
  Sm6 Sm 0.00000 0.12481 0.25000 1.00000
  Er1 Er 0.50000 0.12478 0.75000 1.00000
  Er2 Er 0.50000 0.87522 0.25000 1.00000
  Sb1 Sb 0.74750 0.37240 0.99725 1.00000
  Sb2 Sb 0.74465 0.12206 0.50018 1.00000
  Sb3 Sb 0.74750 0.62760 0.49725 1.00000
  Sb4 Sb 0.74465 0.87794 0.00018 1.00000
  Sb5 Sb 0.25535 0.12206 0.99982 1.00000
  Sb6 Sb 0.25250 0.37240 0.50275 1.00000
  Sb7 Sb 0.25535 0.87794 0.49982 1.00000
  Sb8 Sb 0.25250 0.62760 0.00275 1.00000
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