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NdEr3

Alexandria ALEX

Alex-ID: agm017266407 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
NdEr3
Alex-ID
agm017266407
Elements
2
Sites
32
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
1,008.58
ų
Cell a
7.1302
Å
Cell b
11.4775
Å
Cell c
12.3242
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdEr3
Nd
8.00 · 25.0%
Er
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
0.0045
eV/atom
Corrected total energy
-147.5429
eV
Raw total energy
-147.5429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
43.4183
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5434_spg55

Decomposition

NdEr2 Nd2Er7

Computed at

2025-01-30 08:59:04

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: agm017266407).

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 agm017266407
data_agm017266407
_cell_length_a     7.13020
_cell_length_b     11.47754
_cell_length_c     12.32423
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1008.57974
_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 0.00136 0.25148 1.00000
  Nd2 Nd 0.50000 0.99864 0.74852 1.00000
  Nd3 Nd 0.50000 0.49864 0.75148 1.00000
  Nd4 Nd 0.50000 0.50136 0.24852 1.00000
  Nd5 Nd 0.24855 0.00000 0.00000 1.00000
  Nd6 Nd 0.75145 0.50000 0.50000 1.00000
  Nd7 Nd 0.75145 0.00000 0.00000 1.00000
  Nd8 Nd 0.24855 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.50060 0.24762 1.00000
  Er2 Er 0.00000 0.49940 0.75238 1.00000
  Er3 Er 0.00000 0.99940 0.74762 1.00000
  Er4 Er 0.00000 0.00060 0.25238 1.00000
  Er5 Er 0.24795 0.25098 0.16679 1.00000
  Er6 Er 0.24795 0.74902 0.83321 1.00000
  Er7 Er 0.75205 0.24902 0.66679 1.00000
  Er8 Er 0.75205 0.75098 0.33321 1.00000
  Er9 Er 0.75205 0.74902 0.83321 1.00000
  Er10 Er 0.75205 0.25098 0.16679 1.00000
  Er11 Er 0.24795 0.75098 0.33321 1.00000
  Er12 Er 0.24795 0.24902 0.66679 1.00000
  Er13 Er 0.00000 0.24835 0.41632 1.00000
  Er14 Er 0.00000 0.75165 0.58368 1.00000
  Er15 Er 0.00000 0.25165 0.91632 1.00000
  Er16 Er 0.00000 0.74835 0.08368 1.00000
  Er17 Er 0.50000 0.24897 0.41778 1.00000
  Er18 Er 0.50000 0.75103 0.58222 1.00000
  Er19 Er 0.50000 0.25103 0.91778 1.00000
  Er20 Er 0.50000 0.74897 0.08222 1.00000
  Er21 Er 0.24867 0.00000 0.50000 1.00000
  Er22 Er 0.75133 0.50000 0.00000 1.00000
  Er23 Er 0.75133 0.00000 0.50000 1.00000
  Er24 Er 0.24867 0.50000 0.00000 1.00000
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