Navigation

HEAS Data Platform · Materials Science Database

Ac3Ce3NdSe8

Alexandria ALEX

Alex-ID: agm004692452 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ac3Ce3NdSe8
Alex-ID
agm004692452
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
458.38
ų
Cell a
8.5735
Å
Cell b
8.5746
Å
Cell c
8.7378
Å
α angle
119.39
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Ce3NdSe8
Ac
3.00 · 20.0%
Ce
3.00 · 20.0%
Nd
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0449
eV/atom
Formation energy
-1.8578
eV/atom
Corrected total energy
-90.6911
eV
Raw total energy
-90.6911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
22.3347
Total magnetisation
3.8941
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Ce4NdSe5 AcCe3(NdSe2)4 Ac2Se3 AcSe

Computed at

2023-02-12 22:02:20.474107

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: agm004692452).

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 agm004692452
data_agm004692452
_cell_length_a     8.57350
_cell_length_b     8.57460
_cell_length_c     8.73778
_cell_angle_alpha  119.39001
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99573
_cell_volume       458.38356
_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
  Ac2 Ac 0.00000 0.50000 0.00000 1.00000
  Ac3 Ac 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.50000 0.00000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.25526 0.51053 0.26575 1.00000
  Se2 Se 0.74474 0.48947 0.73425 1.00000
  Se3 Se 0.75257 0.50515 0.26304 1.00000
  Se4 Se 0.24743 0.49485 0.73696 1.00000
  Se5 Se 0.75255 0.01046 0.26308 1.00000
  Se6 Se 0.24745 0.98954 0.73692 1.00000
  Se7 Se 0.25791 0.01046 0.26308 1.00000
  Se8 Se 0.74209 0.98954 0.73692 1.00000
Get direct link