Navigation

HEAS Data Platform · Materials Science Database

Nd2Sm2Er3

Alexandria ALEX

Alex-ID: agm009713014 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Sm2Er3
Alex-ID
agm009713014
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
228.82
ų
Cell a
6.2126
Å
Cell b
6.2126
Å
Cell c
10.7621
Å
α angle
84.35
°
β angle
95.65
°
γ angle
146.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm2Er3
Nd
2.00 · 28.6%
Sm
2.00 · 28.6%
Er
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
0.0216
eV/atom
Corrected total energy
-32.5290
eV
Raw total energy
-32.5290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_206_spg12

Decomposition

Nd3Sm5 Nd(SmEr3)2 Nd

Computed at

2025-04-18 15:59:19

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: agm009713014).

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 agm009713014
data_agm009713014
_cell_length_a     6.21261
_cell_length_b     6.21261
_cell_length_c     10.76215
_cell_angle_alpha  84.34695
_cell_angle_beta   95.65305
_cell_angle_gamma  146.37136
_cell_volume       228.82033
_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 0.42916 0.57084 0.71354 1.00000
  Nd2 Nd 0.57084 0.42916 0.28646 1.00000
  Sm1 Sm 0.71380 0.28620 0.85552 1.00000
  Sm2 Sm 0.28620 0.71380 0.14448 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.14366 0.85634 0.57078 1.00000
  Er3 Er 0.85634 0.14366 0.42922 1.00000
Get direct link