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Nd3Tm2

Alexandria ALEX

Alex-ID: agm013740271 · Space group: P-3m1 (#164)

Basic Information

Formula
Nd3Tm2
Alex-ID
agm013740271
Elements
2
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
165.22
ų
Cell a
3.6212
Å
Cell b
3.6212
Å
Cell c
14.5485
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Tm2
Nd
3.00 · 60.0%
Tm
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
0.0094
eV/atom
Corrected total energy
-23.2134
eV
Raw total energy
-23.2134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5186
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B3_3853_spg166

Decomposition

NdTm2 Nd

Computed at

2025-02-27 23:58:54

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: agm013740271).

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 agm013740271
data_agm013740271
_cell_length_a     3.62118
_cell_length_b     3.62118
_cell_length_c     14.54853
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       165.21536
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.66667 0.33333 0.20813 1.00000
  Nd3 Nd 0.33333 0.66667 0.79187 1.00000
  Tm1 Tm 0.33333 0.66667 0.40525 1.00000
  Tm2 Tm 0.66667 0.33333 0.59475 1.00000
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