Navigation

HEAS Data Platform · Materials Science Database

AcCe5In6

Alexandria ALEX

Alex-ID: agm006116091 · Space group: Immm (#71)

Basic Information

Formula
AcCe5In6
Alex-ID
agm006116091
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
342.16
ų
Cell a
4.9035
Å
Cell b
9.4646
Å
Cell c
9.0952
Å
α angle
121.36
°
β angle
105.59
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCe5In6
Ac
1.00 · 8.3%
Ce
5.00 · 41.7%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-0.3317
eV/atom
Corrected total energy
-54.3758
eV
Raw total energy
-54.3758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
30.9457
Total magnetisation
5.7482
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

CeIn AcIn

Computed at

2023-08-28 20:57:59.643626

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: agm006116091).

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 agm006116091
data_agm006116091
_cell_length_a     4.90345
_cell_length_b     9.46457
_cell_length_c     9.09521
_cell_angle_alpha  121.35528
_cell_angle_beta   105.58622
_cell_angle_gamma  89.99319
_cell_volume       342.15718
_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 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.67237 0.17263 0.34525 1.00000
  Ce2 Ce 0.33293 0.33298 0.66595 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Ce4 Ce 0.66707 0.66702 0.33405 1.00000
  Ce5 Ce 0.32763 0.82737 0.65475 1.00000
  In1 In 0.83096 0.57862 0.66182 1.00000
  In2 In 0.83096 0.08319 0.66182 1.00000
  In3 In 0.50001 0.74376 1.00000 1.00000
  In4 In 0.49999 0.25624 0.00000 1.00000
  In5 In 0.16904 0.91681 0.33818 1.00000
  In6 In 0.16904 0.42138 0.33818 1.00000
Get direct link