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Ce2ErSb3

Alexandria ALEX

Alex-ID: agm005656674 · Space group: C2/m (#12)

Basic Information

Formula
Ce2ErSb3
Alex-ID
agm005656674
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
374.15
ų
Cell a
7.7102
Å
Cell b
7.7102
Å
Cell c
7.7137
Å
α angle
99.61
°
β angle
99.61
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2ErSb3
Ce
4.00 · 33.3%
Er
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-1.0561
eV/atom
Corrected total energy
-70.2687
eV
Raw total energy
-70.2687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
26.9512
Total magnetisation
3.2791
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

CeErSb2 CeSb

Computed at

2023-08-24 18:14:03.330894

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: agm005656674).

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 agm005656674
data_agm005656674
_cell_length_a     7.71021
_cell_length_b     7.71021
_cell_length_c     7.71368
_cell_angle_alpha  99.60935
_cell_angle_beta   99.60935
_cell_angle_gamma  120.04149
_cell_volume       374.15098
_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 0.83334 0.16666 0.50000 1.00000
  Ce2 Ce 0.33333 0.66667 0.00000 1.00000
  Ce3 Ce 0.16879 0.83121 0.50000 1.00000
  Ce4 Ce 0.49789 0.50211 0.50000 1.00000
  Er1 Er 0.00082 0.99918 1.00000 1.00000
  Er2 Er 0.66585 0.33415 1.00000 1.00000
  Sb1 Sb 0.59098 0.92431 0.75810 1.00000
  Sb2 Sb 0.07569 0.40902 0.24190 1.00000
  Sb3 Sb 0.91377 0.58482 0.75510 1.00000
  Sb4 Sb 0.25149 0.24710 0.75510 1.00000
  Sb5 Sb 0.41518 0.08623 0.24490 1.00000
  Sb6 Sb 0.75290 0.74851 0.24490 1.00000
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