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Nd4TmAl2

Alexandria ALEX

Alex-ID: agm006019772 · Space group: R-3m (#166)

Basic Information

Formula
Nd4TmAl2
Alex-ID
agm006019772
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
204.80
ų
Cell a
5.3154
Å
Cell b
5.3154
Å
Cell c
8.9149
Å
α angle
72.66
°
β angle
72.66
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4TmAl2
Tm
1.00 · 14.3%
Nd
4.00 · 57.1%
Al
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0745
eV/atom
Formation energy
-0.1565
eV/atom
Corrected total energy
-32.1478
eV
Raw total energy
-32.1478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1280
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_27_spg166

Decomposition

Tm2Al Nd NdAl

Computed at

2023-08-28 17:31:18

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: agm006019772).

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 agm006019772
data_agm006019772
_cell_length_a     5.31543
_cell_length_b     5.31544
_cell_length_c     8.91490
_cell_angle_alpha  72.65522
_cell_angle_beta   72.65522
_cell_angle_gamma  59.99997
_cell_volume       204.80263
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.85912 0.85912 0.42265 1.00000
  Nd2 Nd 0.14088 0.14088 0.57735 1.00000
  Nd3 Nd 0.60174 0.60174 0.19479 1.00000
  Nd4 Nd 0.39826 0.39826 0.80521 1.00000
  Al1 Al 0.73123 0.73123 0.80632 1.00000
  Al2 Al 0.26877 0.26877 0.19368 1.00000
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