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CeNd2As3

Alexandria ALEX

Alex-ID: agm055690150 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
CeNd2As3
Alex-ID
agm055690150
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
163.33
ų
Cell a
4.2550
Å
Cell b
4.2550
Å
Cell c
10.4165
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd2As3
Ce
1.00 · 16.7%
Nd
2.00 · 33.3%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-1.4896
eV/atom
Corrected total energy
-38.3647
eV
Raw total energy
-38.3647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
5.6799
Total magnetisation
0.5853
μB

Additional Information

Prototype ID

AB2C3_96_spg164

Decomposition

CeNd2As3

Computed at

2024-12-30 21:10:20

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: agm055690150).

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 agm055690150
data_agm055690150
_cell_length_a     4.25502
_cell_length_b     4.25502
_cell_length_c     10.41655
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       163.32681
_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 0.00000 0.00000 1.00000
  Nd1 Nd 0.33333 0.66667 0.66513 1.00000
  Nd2 Nd 0.66667 0.33333 0.33487 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  As2 As 0.33333 0.66667 0.16161 1.00000
  As3 As 0.66667 0.33333 0.83839 1.00000
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