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Sm2ErAs3

Alexandria ALEX

Alex-ID: agm044276115 · Space group: C2/m (#12)

Basic Information

Formula
Sm2ErAs3
Alex-ID
agm044276115
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.91
ų
Cell a
9.3249
Å
Cell b
9.3249
Å
Cell c
8.3419
Å
α angle
77.09
°
β angle
102.91
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2ErAs3
Sm
4.00 · 33.3%
Er
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-1.5188
eV/atom
Corrected total energy
-74.1424
eV
Raw total energy
-74.1424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
1.4159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_32_spg12

Decomposition

ErAs SmAs

Computed at

2025-02-22 16:56:47

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: agm044276115).

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 agm044276115
data_agm044276115
_cell_length_a     9.32495
_cell_length_b     9.32495
_cell_length_c     8.34191
_cell_angle_alpha  77.08877
_cell_angle_beta   102.91123
_cell_angle_gamma  154.14436
_cell_volume       307.91182
_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 0.50000 0.00000 1.00000
  Sm2 Sm 0.83366 0.16634 0.66761 1.00000
  Sm3 Sm 0.16634 0.83366 0.33239 1.00000
  Sm4 Sm 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.83269 0.16731 0.16603 1.00000
  Er2 Er 0.16731 0.83269 0.83397 1.00000
  As1 As 0.33301 0.66699 0.41114 1.00000
  As2 As 0.66850 0.33150 0.07847 1.00000
  As3 As 0.66699 0.33301 0.58886 1.00000
  As4 As 0.00221 0.99779 0.75132 1.00000
  As5 As 0.99779 0.00221 0.24868 1.00000
  As6 As 0.33150 0.66850 0.92153 1.00000
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