Navigation

HEAS Data Platform · Materials Science Database

CaCe4Sb5

Alexandria ALEX

Alex-ID: agm006104841 · Space group: Immm (#71)

Basic Information

Formula
CaCe4Sb5
Alex-ID
agm006104841
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
324.18
ų
Cell a
4.5145
Å
Cell b
6.3664
Å
Cell c
11.9351
Å
α angle
105.47
°
β angle
100.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCe4Sb5
Ca
1.00 · 10.0%
Ce
4.00 · 40.0%
Sb
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-1.0203
eV/atom
Corrected total energy
-56.5524
eV
Raw total energy
-56.5524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
22.5226
Total magnetisation
2.8615
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

CaCe3Sb4 CaCe5Sb6

Computed at

2023-10-10 19:36:22

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: agm006104841).

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 agm006104841
data_agm006104841
_cell_length_a     4.51452
_cell_length_b     6.36638
_cell_length_c     11.93511
_cell_angle_alpha  105.46845
_cell_angle_beta   100.90187
_cell_angle_gamma  90.00000
_cell_volume       324.17511
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.40126 0.40126 0.80251 1.00000
  Ce2 Ce 0.80032 0.80032 0.60063 1.00000
  Ce3 Ce 0.19968 0.19968 0.39937 1.00000
  Ce4 Ce 0.59874 0.59874 0.19749 1.00000
  Sb1 Sb 0.60280 0.10280 0.20559 1.00000
  Sb2 Sb 0.80074 0.30074 0.60147 1.00000
  Sb3 Sb 0.19926 0.69926 0.39853 1.00000
  Sb4 Sb 0.00000 0.50000 0.00000 1.00000
  Sb5 Sb 0.39720 0.89720 0.79441 1.00000
Get direct link