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Nd4Tm5Al

Alexandria ALEX

Alex-ID: agm003661136 · Space group: I4mm (#107)

Basic Information

Formula
Nd4Tm5Al
Alex-ID
agm003661136
Elements
3
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
322.40
ų
Cell a
5.6597
Å
Cell b
8.0605
Å
Cell c
8.0605
Å
α angle
82.92
°
β angle
69.45
°
γ angle
69.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Tm5Al
Nd
4.00 · 40.0%
Tm
5.00 · 50.0%
Al
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1622
eV/atom
Formation energy
0.0713
eV/atom
Corrected total energy
-44.4800
eV
Raw total energy
-44.4800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_159_spg107

Decomposition

NdTm2 Tm2Al Nd

Computed at

2022-04-06 04:06:11.231465

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: agm003661136).

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 agm003661136
data_agm003661136
_cell_length_a     5.65974
_cell_length_b     8.06053
_cell_length_c     8.06053
_cell_angle_alpha  82.91999
_cell_angle_beta   69.44678
_cell_angle_gamma  69.44678
_cell_volume       322.40142
_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 0.45517 0.30980 0.69017 1.00000
  Nd2 Nd 0.76496 0.69017 0.69020 1.00000
  Nd3 Nd 0.14533 0.30983 0.30980 1.00000
  Nd4 Nd 0.45513 0.69020 0.30983 1.00000
  Tm1 Tm 0.78344 0.36220 0.00004 1.00000
  Tm2 Tm 0.14565 0.00004 0.63780 1.00000
  Tm3 Tm 0.78348 0.99996 0.36220 1.00000
  Tm4 Tm 0.14568 0.63780 0.99996 1.00000
  Tm5 Tm 0.65891 1.00000 1.00000 1.00000
  Al1 Al 0.17254 0.00000 0.00000 1.00000
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