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SmEr3As4

Alexandria ALEX

Alex-ID: agm047700583 · Space group: P2/c (#13)

Basic Information

Formula
SmEr3As4
Alex-ID
agm047700583
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
394.58
ų
Cell a
7.1275
Å
Cell b
8.2414
Å
Cell c
7.1264
Å
α angle
90.00
°
β angle
109.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmEr3As4
Sm
2.00 · 12.5%
Er
6.00 · 37.5%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-1.5171
eV/atom
Corrected total energy
-98.2939
eV
Raw total energy
-98.2939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
1.5266
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1270_spg13

Decomposition

ErAs SmAs

Computed at

2025-01-20 11:01:10

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: agm047700583).

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 agm047700583
data_agm047700583
_cell_length_a     7.12754
_cell_length_b     8.24137
_cell_length_c     7.12642
_cell_angle_alpha  90.00000
_cell_angle_beta   109.50672
_cell_angle_gamma  90.00000
_cell_volume       394.58371
_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 0.75000 0.12579 0.50000 1.00000
  Sm2 Sm 0.25000 0.87421 0.50000 1.00000
  Er1 Er 0.75000 0.62438 0.50000 1.00000
  Er2 Er 0.25000 0.37562 0.50000 1.00000
  Er3 Er 0.75000 0.37557 0.00000 1.00000
  Er4 Er 0.75000 0.87409 0.00000 1.00000
  Er5 Er 0.25000 0.62443 0.00000 1.00000
  Er6 Er 0.25000 0.12591 0.00000 1.00000
  As1 As 0.49693 0.37818 0.24755 1.00000
  As2 As 0.00025 0.12799 0.24422 1.00000
  As3 As 0.99693 0.62182 0.24755 1.00000
  As4 As 0.50025 0.87201 0.24422 1.00000
  As5 As 0.49975 0.12799 0.75578 1.00000
  As6 As 0.00307 0.37818 0.75245 1.00000
  As7 As 0.99975 0.87201 0.75578 1.00000
  As8 As 0.50307 0.62182 0.75245 1.00000
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