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CeSm2(ErAs2)3

Alexandria ALEX

Alex-ID: agm044109679 · Space group: C2/m (#12)

Basic Information

Formula
CeSm2(ErAs2)3
Alex-ID
agm044109679
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.76
ų
Cell a
7.1872
Å
Cell b
7.1872
Å
Cell c
7.1789
Å
α angle
80.39
°
β angle
99.61
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm2(ErAs2)3
Ce
1.00 · 8.3%
Sm
2.00 · 16.7%
Er
3.00 · 25.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-1.5086
eV/atom
Corrected total energy
-75.0700
eV
Raw total energy
-75.0700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
5.6986
Total magnetisation
0.5067
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

CeSm2As3 ErAs

Computed at

2024-12-10 12:18:52

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: agm044109679).

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 agm044109679
data_agm044109679
_cell_length_a     7.18721
_cell_length_b     7.18721
_cell_length_c     7.17889
_cell_angle_alpha  80.39404
_cell_angle_beta   99.60596
_cell_angle_gamma  60.00571
_cell_volume       302.75757
_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 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.33353 0.33353 0.50000 1.00000
  Sm2 Sm 0.66647 0.66647 0.50000 1.00000
  Er1 Er 0.16710 0.16710 0.00000 1.00000
  Er2 Er 0.83290 0.83290 0.00000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  As1 As 0.41693 0.91421 0.75755 1.00000
  As2 As 0.24543 0.75457 0.24330 1.00000
  As3 As 0.58307 0.08579 0.24245 1.00000
  As4 As 0.08579 0.58307 0.75755 1.00000
  As5 As 0.75457 0.24543 0.75670 1.00000
  As6 As 0.91421 0.41693 0.24245 1.00000
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