Navigation

HEAS Data Platform · Materials Science Database

Ac2CeErSb4

Alexandria ALEX

Alex-ID: agm004843676 · Space group: P2/m (#10)

Basic Information

Formula
Ac2CeErSb4
Alex-ID
agm004843676
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
278.14
ų
Cell a
4.6187
Å
Cell b
7.9834
Å
Cell c
7.9998
Å
α angle
109.45
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2CeErSb4
Ac
2.00 · 25.0%
Ce
1.00 · 12.5%
Er
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-1.1227
eV/atom
Corrected total energy
-44.1844
eV
Raw total energy
-44.1844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0331
eV
DOS at Fermi level
6.6629
Total magnetisation
0.7260
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

CeErSb2 AcSb

Computed at

2022-07-19 16:03:53.761679

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: agm004843676).

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 agm004843676
data_agm004843676
_cell_length_a     4.61871
_cell_length_b     7.98341
_cell_length_c     7.99979
_cell_angle_alpha  109.45101
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.14169
_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
  Ac1 Ac 0.50000 0.00000 0.50000 1.00000
  Ac2 Ac 0.00000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.50000 0.24660 0.22892 1.00000
  Sb2 Sb 0.50000 0.75340 0.77108 1.00000
  Sb3 Sb 0.00000 0.26108 0.77329 1.00000
  Sb4 Sb 0.00000 0.73892 0.22671 1.00000
Get direct link