Navigation

HEAS Data Platform · Materials Science Database

Nd(CrSe2)2

Alexandria ALEX

Alex-ID: agm096510285 · Space group: P2/m (#10)

Basic Information

Formula
Nd(CrSe2)2
Alex-ID
agm096510285
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
169.35
ų
Cell a
6.8127
Å
Cell b
3.8352
Å
Cell c
6.4826
Å
α angle
90.00
°
β angle
91.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(CrSe2)2
Nd
1.00 · 14.3%
Cr
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0989
eV/atom
Formation energy
-0.8914
eV/atom
Corrected total energy
-44.2215
eV
Raw total energy
-44.2215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
3.3110
Total magnetisation
6.6650
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

Cr3Se4 Nd2Se3 Cr

Computed at

2025-04-10 16:41:36

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: agm096510285).

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 agm096510285
data_agm096510285
_cell_length_a     6.81275
_cell_length_b     3.83519
_cell_length_c     6.48257
_cell_angle_alpha  90.00000
_cell_angle_beta   91.00312
_cell_angle_gamma  90.00000
_cell_volume       169.35170
_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
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.21171 0.50000 0.16906 1.00000
  Se2 Se 0.19725 0.00000 0.66692 1.00000
  Se3 Se 0.80275 0.00000 0.33308 1.00000
  Se4 Se 0.78829 0.50000 0.83094 1.00000
Get direct link