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NdTm17

Alexandria ALEX

Alex-ID: agm064092487 · Space group: P-6m2 (#187)

Basic Information

Formula
NdTm17
Alex-ID
agm064092487
Elements
2
Sites
18
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
551.43
ų
Cell a
10.7059
Å
Cell b
10.7059
Å
Cell c
5.5554
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTm17
Nd
1.00 · 5.6%
Tm
17.00 · 94.4%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
0.0020
eV/atom
Corrected total energy
-80.7519
eV
Raw total energy
-80.7518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
33.5869
Total magnetisation
-0.0078
μB

Additional Information

Prototype ID

AB17_0_spg8

Decomposition

NdTm15 Tm

Computed at

2025-01-22 20:54:57

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: agm064092487).

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 agm064092487
data_agm064092487
_cell_length_a     10.70586
_cell_length_b     10.70586
_cell_length_c     5.55541
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       551.42871
_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
  Tm1 Tm 0.88790 0.11210 0.50000 1.00000
  Tm2 Tm 0.22419 0.11210 0.50000 1.00000
  Tm3 Tm 0.66533 0.00041 0.00000 1.00000
  Tm4 Tm 0.33508 0.00041 0.00000 1.00000
  Tm5 Tm 0.99959 0.66492 0.00000 1.00000
  Tm6 Tm 0.66533 0.66492 0.00000 1.00000
  Tm7 Tm 0.33508 0.33467 0.00000 1.00000
  Tm8 Tm 0.99959 0.33467 0.00000 1.00000
  Tm9 Tm 0.88948 0.44474 0.50000 1.00000
  Tm10 Tm 0.55376 0.77688 0.50000 1.00000
  Tm11 Tm 0.55526 0.44474 0.50000 1.00000
  Tm12 Tm 0.22312 0.77688 0.50000 1.00000
  Tm13 Tm 0.55526 0.11052 0.50000 1.00000
  Tm14 Tm 0.88790 0.77581 0.50000 1.00000
  Tm15 Tm 0.22312 0.44624 0.50000 1.00000
  Tm16 Tm 0.33333 0.66667 0.00000 1.00000
  Tm17 Tm 0.66667 0.33333 0.00000 1.00000
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