Navigation

HEAS Data Platform · Materials Science Database

Ac(CeCr)3

Alexandria ALEX

Alex-ID: agm012298308 · Space group: P-1 (#2)

Basic Information

Formula
Ac(CeCr)3
Alex-ID
agm012298308
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
330.06
ų
Cell a
7.3261
Å
Cell b
6.4016
Å
Cell c
7.5014
Å
α angle
109.49
°
β angle
95.55
°
γ angle
87.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(CeCr)3
Ac
2.00 · 14.3%
Ce
6.00 · 42.9%
Cr
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3558
eV/atom
Formation energy
0.3558
eV/atom
Corrected total energy
-96.5790
eV
Raw total energy
-96.5790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0228
eV
DOS at Fermi level
23.7360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_2595_spg2

Decomposition

Ac Ce Cr

Computed at

2024-06-24 11:23:15.861072

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: agm012298308).

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 agm012298308
data_agm012298308
_cell_length_a     7.32608
_cell_length_b     6.40164
_cell_length_c     7.50139
_cell_angle_alpha  109.49491
_cell_angle_beta   95.54692
_cell_angle_gamma  87.46964
_cell_volume       330.05900
_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 0.30276 0.53623 0.80011 1.00000
  Ac2 Ac 0.69724 0.46377 0.19989 1.00000
  Ce1 Ce 0.13491 0.11320 0.95593 1.00000
  Ce2 Ce 0.45990 0.04673 0.30981 1.00000
  Ce3 Ce 0.80911 0.47373 0.68998 1.00000
  Ce4 Ce 0.19089 0.52627 0.31002 1.00000
  Ce5 Ce 0.54010 0.95327 0.69019 1.00000
  Ce6 Ce 0.86509 0.88680 0.04407 1.00000
  Cr1 Cr 0.93885 0.71455 0.59473 1.00000
  Cr2 Cr 0.74432 0.01414 0.40970 1.00000
  Cr3 Cr 0.04060 0.87222 0.30788 1.00000
  Cr4 Cr 0.95940 0.12778 0.69212 1.00000
  Cr5 Cr 0.25568 0.98586 0.59030 1.00000
  Cr6 Cr 0.06115 0.28545 0.40527 1.00000
Get direct link