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Ce4Zr3ScAs8

Alexandria ALEX

Alex-ID: agm050101201 · Space group: R-3m (#166)

Basic Information

Formula
Ce4Zr3ScAs8
Alex-ID
agm050101201
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
370.81
ų
Cell a
8.0684
Å
Cell b
8.0684
Å
Cell c
8.0684
Å
α angle
59.93
°
β angle
59.93
°
γ angle
59.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Zr3ScAs8
Ce
4.00 · 25.0%
Zr
3.00 · 18.8%
Sc
1.00 · 6.3%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-1.3262
eV/atom
Corrected total energy
-114.1272
eV
Raw total energy
-114.1272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
20.4677
Total magnetisation
1.6659
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

ZrSc5As6 CeAs CeZrAs2

Computed at

2025-02-28 19:23:34

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: agm050101201).

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 agm050101201
data_agm050101201
_cell_length_a     8.06842
_cell_length_b     8.06842
_cell_length_c     8.06842
_cell_angle_alpha  59.92953
_cell_angle_beta   59.92953
_cell_angle_gamma  59.92953
_cell_volume       370.81318
_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
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Ce4 Ce 0.00000 0.50000 0.00000 1.00000
  Zr1 Zr 0.00000 0.50000 0.50000 1.00000
  Zr2 Zr 0.50000 0.00000 0.50000 1.00000
  Zr3 Zr 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  As1 As 0.75706 0.25584 0.75706 1.00000
  As2 As 0.25584 0.75706 0.75706 1.00000
  As3 As 0.74384 0.74384 0.74384 1.00000
  As4 As 0.75706 0.75706 0.25584 1.00000
  As5 As 0.24294 0.24294 0.74416 1.00000
  As6 As 0.25616 0.25616 0.25616 1.00000
  As7 As 0.74416 0.24294 0.24294 1.00000
  As8 As 0.24294 0.74416 0.24294 1.00000
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