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Ce3Nd4ThAs8

Alexandria ALEX

Alex-ID: agm045458639 · Space group: R-3m (#166)

Basic Information

Formula
Ce3Nd4ThAs8
Alex-ID
agm045458639
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
434.46
ų
Cell a
8.5014
Å
Cell b
8.5014
Å
Cell c
8.5014
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Nd4ThAs8
Ce
3.00 · 18.8%
Nd
4.00 · 25.0%
Th
1.00 · 6.3%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4821
eV/atom
Corrected total energy
-105.2058
eV
Raw total energy
-105.2058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
18.1826
Total magnetisation
2.0488
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

CeNdAs2 Ce2Nd3ThAs6

Computed at

2024-12-10 12:24:11

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: agm045458639).

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 agm045458639
data_agm045458639
_cell_length_a     8.50145
_cell_length_b     8.50145
_cell_length_c     8.50145
_cell_angle_alpha  59.99890
_cell_angle_beta   59.99890
_cell_angle_gamma  59.99890
_cell_volume       434.46342
_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 0.00000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Nd4 Nd 0.00000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  As1 As 0.75129 0.25242 0.75129 1.00000
  As2 As 0.25242 0.75129 0.75129 1.00000
  As3 As 0.74810 0.74810 0.74810 1.00000
  As4 As 0.75129 0.75129 0.25242 1.00000
  As5 As 0.24871 0.24871 0.74758 1.00000
  As6 As 0.25190 0.25190 0.25190 1.00000
  As7 As 0.74758 0.24871 0.24871 1.00000
  As8 As 0.24871 0.74758 0.24871 1.00000
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