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Nd2Er3Tm2

Alexandria ALEX

Alex-ID: agm009940016 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Er3Tm2
Alex-ID
agm009940016
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
221.32
ų
Cell a
7.9455
Å
Cell b
7.9455
Å
Cell c
8.7070
Å
α angle
68.38
°
β angle
111.62
°
γ angle
154.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Er3Tm2
Nd
2.00 · 28.6%
Er
3.00 · 42.9%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
0.0238
eV/atom
Corrected total energy
-32.0097
eV
Raw total energy
-32.0097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5704
Total magnetisation
-0.0015
μB

Additional Information

Prototype ID

A2B2C3_22_spg12

Decomposition

ErTm2 Er2Tm Nd

Computed at

2025-05-24 17:57:44

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: agm009940016).

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 agm009940016
data_agm009940016
_cell_length_a     7.94554
_cell_length_b     7.94554
_cell_length_c     8.70702
_cell_angle_alpha  68.38487
_cell_angle_beta   111.61513
_cell_angle_gamma  154.22225
_cell_volume       221.32392
_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 0.71420 0.28580 0.64523 1.00000
  Nd2 Nd 0.28580 0.71420 0.35477 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.85862 0.14138 0.07043 1.00000
  Er3 Er 0.14138 0.85862 0.92957 1.00000
  Tm1 Tm 0.43071 0.56929 0.78878 1.00000
  Tm2 Tm 0.56929 0.43071 0.21122 1.00000
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