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CeNd4As5

Alexandria ALEX

Alex-ID: agm006103243 · Space group: Immm (#71)

Basic Information

Formula
CeNd4As5
Alex-ID
agm006103243
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
273.67
ų
Cell a
4.2645
Å
Cell b
6.0226
Å
Cell c
11.2761
Å
α angle
105.49
°
β angle
100.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd4As5
Ce
1.00 · 10.0%
Nd
4.00 · 40.0%
As
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-1.5007
eV/atom
Corrected total energy
-63.2779
eV
Raw total energy
-63.2779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
5.9585
Total magnetisation
0.5668
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

CeNd5As6 CeNd2As3

Computed at

2023-10-10 16:56:57

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: agm006103243).

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 agm006103243
data_agm006103243
_cell_length_a     4.26455
_cell_length_b     6.02264
_cell_length_c     11.27613
_cell_angle_alpha  105.48896
_cell_angle_beta   100.90006
_cell_angle_gamma  89.99999
_cell_volume       273.67017
_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 0.39928 0.39928 0.79856 1.00000
  Nd2 Nd 0.79948 0.79948 0.59897 1.00000
  Nd3 Nd 0.20052 0.20052 0.40103 1.00000
  Nd4 Nd 0.60072 0.60072 0.20144 1.00000
  As1 As 0.59740 0.09740 0.19480 1.00000
  As2 As 0.79959 0.29959 0.59918 1.00000
  As3 As 0.20041 0.70041 0.40082 1.00000
  As4 As 0.00000 0.50000 0.00000 1.00000
  As5 As 0.40260 0.90260 0.80520 1.00000
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