Navigation

HEAS Data Platform · Materials Science Database

Ce2SmErSb4

Alexandria ALEX

Alex-ID: agm034227400 · Space group: Imma (#74)

Basic Information

Formula
Ce2SmErSb4
Alex-ID
agm034227400
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
500.32
ų
Cell a
8.9110
Å
Cell b
8.9110
Å
Cell c
8.9110
Å
α angle
119.95
°
β angle
120.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2SmErSb4
Ce
4.00 · 25.0%
Sm
2.00 · 12.5%
Er
2.00 · 12.5%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-1.0878
eV/atom
Corrected total energy
-92.6925
eV
Raw total energy
-92.6925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
28.3704
Total magnetisation
3.1205
μB

Additional Information

Prototype ID

ABC2D4_877_spg5

Decomposition

CeSmSb2 CeErSb2

Computed at

2025-01-19 05:13:47

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: agm034227400).

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 agm034227400
data_agm034227400
_cell_length_a     8.91099
_cell_length_b     8.91099
_cell_length_c     8.91099
_cell_angle_alpha  119.95002
_cell_angle_beta   120.05495
_cell_angle_gamma  89.99573
_cell_volume       500.31841
_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 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Ce4 Ce 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.74708 0.74701 0.49993 1.00000
  Sb2 Sb 0.74708 0.24715 0.00007 1.00000
  Sb3 Sb 0.25292 0.75285 0.99993 1.00000
  Sb4 Sb 0.25292 0.25299 0.50007 1.00000
  Sb5 Sb 0.74423 0.25005 0.49419 1.00000
  Sb6 Sb 0.25586 0.25005 0.00581 1.00000
  Sb7 Sb 0.74414 0.74995 0.99419 1.00000
  Sb8 Sb 0.25577 0.74995 0.50581 1.00000
Get direct link