Navigation

HEAS Data Platform · Materials Science Database

CeNd(ThAs2)2

Alexandria ALEX

Alex-ID: agm078562076 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
CeNd(ThAs2)2
Alex-ID
agm078562076
Elements
4
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
217.22
ų
Cell a
7.3610
Å
Cell b
7.3610
Å
Cell c
4.2505
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd(ThAs2)2
Ce
1.00 · 12.5%
Nd
1.00 · 12.5%
Th
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-1.4504
eV/atom
Corrected total energy
-55.7522
eV
Raw total energy
-55.7522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
8.3565
Total magnetisation
0.7154
μB

Additional Information

Prototype ID

ABC2D4_222_spg10

Decomposition

CeThAs2 CeTh2As3 Nd2ThAs3

Computed at

2025-01-08 23:19:14

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: agm078562076).

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 agm078562076
data_agm078562076
_cell_length_a     7.36095
_cell_length_b     7.36095
_cell_length_c     4.25054
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.40967
_cell_volume       217.22027
_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 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.50000 0.00000 1.00000
  Th2 Th 0.50000 0.00000 0.00000 1.00000
  As1 As 0.75152 0.24848 0.50000 1.00000
  As2 As 0.24848 0.75152 0.50000 1.00000
  As3 As 0.24663 0.24663 0.00000 1.00000
  As4 As 0.75337 0.75337 0.00000 1.00000
Get direct link