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Ce4Sm3ErAs8

Alexandria ALEX

Alex-ID: agm047507488 · Space group: R-3m (#166)

Basic Information

Formula
Ce4Sm3ErAs8
Alex-ID
agm047507488
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
418.66
ų
Cell a
8.3934
Å
Cell b
8.3934
Å
Cell c
8.3934
Å
α angle
60.06
°
β angle
60.06
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Sm3ErAs8
Ce
4.00 · 25.0%
Sm
3.00 · 18.8%
Er
1.00 · 6.3%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-1.4769
eV/atom
Corrected total energy
-103.2957
eV
Raw total energy
-103.2957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
22.1881
Total magnetisation
2.5483
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Ce2SmAs3 CeSm2As3 CeEr5As6

Computed at

2024-12-02 21:16:45

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: agm047507488).

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 agm047507488
data_agm047507488
_cell_length_a     8.39341
_cell_length_b     8.39341
_cell_length_c     8.39341
_cell_angle_alpha  60.05716
_cell_angle_beta   60.05716
_cell_angle_gamma  60.05716
_cell_volume       418.66169
_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
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Ce4 Ce 0.00000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  As1 As 0.75236 0.24614 0.75236 1.00000
  As2 As 0.24614 0.75236 0.75236 1.00000
  As3 As 0.75076 0.75076 0.75076 1.00000
  As4 As 0.75236 0.75236 0.24614 1.00000
  As5 As 0.24764 0.24764 0.75386 1.00000
  As6 As 0.24924 0.24924 0.24924 1.00000
  As7 As 0.75386 0.24764 0.24764 1.00000
  As8 As 0.24764 0.75386 0.24764 1.00000
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