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Nd5Er2Sb5

Alexandria ALEX

Alex-ID: agm003374579 · Space group: C2/m (#12)

Basic Information

Formula
Nd5Er2Sb5
Alex-ID
agm003374579
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
390.63
ų
Cell a
4.4502
Å
Cell b
7.6535
Å
Cell c
12.8119
Å
α angle
109.74
°
β angle
90.00
°
γ angle
106.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Er2Sb5
Nd
5.00 · 41.7%
Er
2.00 · 16.7%
Sb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1173
eV/atom
Formation energy
-0.9018
eV/atom
Corrected total energy
-64.4215
eV
Raw total energy
-64.4215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
8.5960
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_20_spg12

Decomposition

Nd3Er2Sb3 NdSb

Computed at

2022-02-08 20:56:10.536703

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: agm003374579).

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 agm003374579
data_agm003374579
_cell_length_a     4.45018
_cell_length_b     7.65354
_cell_length_c     12.81187
_cell_angle_alpha  109.74311
_cell_angle_beta   90.00000
_cell_angle_gamma  106.90147
_cell_volume       390.63223
_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 0.50000 1.00000
  Nd2 Nd 0.66117 0.32235 0.03856 1.00000
  Nd3 Nd 0.72719 0.45438 0.34634 1.00000
  Nd4 Nd 0.27281 0.54562 0.65366 1.00000
  Nd5 Nd 0.33883 0.67765 0.96144 1.00000
  Er1 Er 0.04673 0.09345 0.79087 1.00000
  Er2 Er 0.95327 0.90655 0.20913 1.00000
  Sb1 Sb 0.11531 0.23063 0.42295 1.00000
  Sb2 Sb 0.68648 0.37296 0.78689 1.00000
  Sb3 Sb 0.31352 0.62704 0.21311 1.00000
  Sb4 Sb 0.88469 0.76937 0.57705 1.00000
  Sb5 Sb 0.00000 0.00000 0.00000 1.00000
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