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Nd3Er5Tm3

Alexandria ALEX

Alex-ID: agm008337476 · Space group: P1 (#1)

Basic Information

Formula
Nd3Er5Tm3
Alex-ID
agm008337476
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
347.03
ų
Cell a
6.1278
Å
Cell b
7.9455
Å
Cell c
7.9305
Å
α angle
107.37
°
β angle
97.36
°
γ angle
104.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Er5Tm3
Nd
3.00 · 27.3%
Er
5.00 · 45.5%
Tm
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
0.0244
eV/atom
Corrected total energy
-50.2775
eV
Raw total energy
-50.2775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_74_spg8

Decomposition

ErTm2 Er2Tm Nd

Computed at

2024-05-10 05:17:11.236575

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: agm008337476).

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 agm008337476
data_agm008337476
_cell_length_a     6.12781
_cell_length_b     7.94551
_cell_length_c     7.93054
_cell_angle_alpha  107.37444
_cell_angle_beta   97.36478
_cell_angle_gamma  104.98620
_cell_volume       347.02736
_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 0.99973 0.45465 0.00021 1.00000
  Nd2 Nd 0.36382 0.90934 0.27260 1.00000
  Nd3 Nd 0.72803 0.36348 0.54528 1.00000
  Er1 Er 0.18146 0.18064 0.63748 1.00000
  Er2 Er 0.81725 0.72842 0.36547 1.00000
  Er3 Er 0.54564 0.63734 0.90797 1.00000
  Er4 Er 0.27296 0.54603 0.45507 1.00000
  Er5 Er 0.63565 0.99862 0.72790 1.00000
  Tm1 Tm 0.45412 0.27174 0.09018 1.00000
  Tm2 Tm 0.09126 0.81997 0.81819 1.00000
  Tm3 Tm 0.91007 0.08978 0.17963 1.00000
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