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Sm5TeAs4

Alexandria ALEX

Alex-ID: agm006100385 · Space group: Immm (#71)

Basic Information

Formula
Sm5TeAs4
Alex-ID
agm006100385
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
274.09
ų
Cell a
4.2453
Å
Cell b
6.0394
Å
Cell c
11.3095
Å
α angle
105.49
°
β angle
100.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5TeAs4
Sm
5.00 · 50.0%
Te
1.00 · 10.0%
As
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-1.5262
eV/atom
Corrected total energy
-60.6199
eV
Raw total energy
-60.6199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7808
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

Sm4TeAs3 SmAs

Computed at

2023-10-10 16:45:10

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: agm006100385).

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 agm006100385
data_agm006100385
_cell_length_a     4.24533
_cell_length_b     6.03944
_cell_length_c     11.30948
_cell_angle_alpha  105.48629
_cell_angle_beta   100.81795
_cell_angle_gamma  90.00000
_cell_volume       274.09040
_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 0.61056 0.11056 0.22112 1.00000
  Sm2 Sm 0.80127 0.30127 0.60255 1.00000
  Sm3 Sm 0.19873 0.69873 0.39745 1.00000
  Sm4 Sm 0.00000 0.50000 0.00000 1.00000
  Sm5 Sm 0.38944 0.88944 0.77888 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  As1 As 0.40055 0.40055 0.80110 1.00000
  As2 As 0.79721 0.79721 0.59443 1.00000
  As3 As 0.20279 0.20279 0.40557 1.00000
  As4 As 0.59945 0.59945 0.19890 1.00000
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