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Sm6ErIn3

Alexandria ALEX

Alex-ID: agm003577375 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Sm6ErIn3
Alex-ID
agm003577375
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
645.06
ų
Cell a
7.7930
Å
Cell b
9.4495
Å
Cell c
9.4495
Å
α angle
112.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6ErIn3
Sm
12.00 · 60.0%
Er
2.00 · 10.0%
In
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1817
eV/atom
Formation energy
-0.1268
eV/atom
Corrected total energy
-84.9619
eV
Raw total energy
-84.9619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
24.5338
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C6_292_spg36

Decomposition

Sm5ErIn2 Sm2In Sm3ErIn2

Computed at

2022-03-29 12:44:16.759320

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: agm003577375).

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 agm003577375
data_agm003577375
_cell_length_a     7.79299
_cell_length_b     9.44954
_cell_length_c     9.44954
_cell_angle_alpha  112.02876
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       645.06446
_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 0.10232 0.77320 0.70679 1.00000
  Sm2 Sm 0.60232 0.70679 0.77320 1.00000
  Sm3 Sm 0.28979 0.54583 0.91700 1.00000
  Sm4 Sm 0.78979 0.91700 0.54583 1.00000
  Sm5 Sm 0.28864 0.95519 0.04481 1.00000
  Sm6 Sm 0.64408 0.30650 0.69350 1.00000
  Sm7 Sm 0.14408 0.69350 0.30650 1.00000
  Sm8 Sm 0.78864 0.04481 0.95519 1.00000
  Sm9 Sm 0.28979 0.08300 0.45417 1.00000
  Sm10 Sm 0.78979 0.45417 0.08300 1.00000
  Sm11 Sm 0.10232 0.29321 0.22680 1.00000
  Sm12 Sm 0.60232 0.22680 0.29321 1.00000
  Er1 Er 0.08125 0.19843 0.80157 1.00000
  Er2 Er 0.58125 0.80157 0.19843 1.00000
  In1 In 0.42993 0.99420 0.71958 1.00000
  In2 In 0.92993 0.71958 0.99420 1.00000
  In3 In 0.32732 0.45403 0.54597 1.00000
  In4 In 0.82732 0.54597 0.45403 1.00000
  In5 In 0.92993 0.00580 0.28042 1.00000
  In6 In 0.42993 0.28042 0.00580 1.00000
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