Navigation

HEAS Data Platform · Materials Science Database

CeNd2ThAs4

Alexandria ALEX

Alex-ID: agm017175129 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
CeNd2ThAs4
Alex-ID
agm017175129
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
218.01
ų
Cell a
7.3716
Å
Cell b
7.3716
Å
Cell c
7.3716
Å
α angle
131.82
°
β angle
131.82
°
γ angle
70.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd2ThAs4
Ce
1.00 · 12.5%
Nd
2.00 · 25.0%
Th
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-1.4814
eV/atom
Corrected total energy
-53.3505
eV
Raw total energy
-53.3505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
7.6292
Total magnetisation
0.7864
μB

Additional Information

Prototype ID

ABC2D4_39_spg82

Decomposition

Ce3ThAs4 Nd3ThAs4

Computed at

2024-12-30 21:23:08

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: agm017175129).

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 agm017175129
data_agm017175129
_cell_length_a     7.37163
_cell_length_b     7.37163
_cell_length_c     7.37163
_cell_angle_alpha  131.81630
_cell_angle_beta   131.81630
_cell_angle_gamma  70.51931
_cell_volume       218.01081
_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 0.25000 0.75000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.75000 0.25000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  As1 As 0.74782 0.74782 0.00000 1.00000
  As2 As 0.25218 0.25218 0.00000 1.00000
  As3 As 0.49734 0.99734 0.50000 1.00000
  As4 As 0.00266 0.50266 0.50000 1.00000
Get direct link