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AcCe2Sb3

Alexandria ALEX

Alex-ID: agm005656530 · Space group: Immm (#71)

Basic Information

Formula
AcCe2Sb3
Alex-ID
agm005656530
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
208.14
ų
Cell a
4.6048
Å
Cell b
6.5363
Å
Cell c
7.9877
Å
α angle
114.15
°
β angle
106.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCe2Sb3
Ac
1.00 · 16.7%
Ce
2.00 · 33.3%
Sb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
-1.0789
eV/atom
Corrected total energy
-34.8165
eV
Raw total energy
-34.8165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
13.0605
Total magnetisation
1.7296
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

CeSb AcSb

Computed at

2023-08-24 17:08:38.763898

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: agm005656530).

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 agm005656530
data_agm005656530
_cell_length_a     4.60484
_cell_length_b     6.53628
_cell_length_c     7.98769
_cell_angle_alpha  114.15128
_cell_angle_beta   106.75299
_cell_angle_gamma  89.99999
_cell_volume       208.14011
_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 0.50000 0.50000 1.00000
  Ce1 Ce 0.83530 0.83530 0.17060 1.00000
  Ce2 Ce 0.16470 0.16470 0.82940 1.00000
  Sb1 Sb 0.82367 0.32367 0.14734 1.00000
  Sb2 Sb 0.17633 0.67633 0.85266 1.00000
  Sb3 Sb 0.50000 0.00000 0.50000 1.00000
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