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NdTm4Al15

Alexandria ALEX

Alex-ID: agm055130858 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
NdTm4Al15
Alex-ID
agm055130858
Elements
3
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
385.25
ų
Cell a
12.4223
Å
Cell b
12.4223
Å
Cell c
12.4223
Å
α angle
28.48
°
β angle
28.48
°
γ angle
28.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTm4Al15
Nd
1.00 · 5.0%
Tm
4.00 · 20.0%
Al
15.00 · 75.0%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-0.4067
eV/atom
Corrected total energy
-86.9754
eV
Raw total energy
-86.9754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4201
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C15_0_spg166

Decomposition

TmAl3 NdAl3

Computed at

2025-02-04 06:31:29

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: agm055130858).

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 agm055130858
data_agm055130858
_cell_length_a     12.42228
_cell_length_b     12.42228
_cell_length_c     12.42228
_cell_angle_alpha  28.48001
_cell_angle_beta   28.48001
_cell_angle_gamma  28.48001
_cell_volume       385.25044
_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 0.13083 0.13083 0.13083 1.00000
  Tm2 Tm 0.86917 0.86917 0.86917 1.00000
  Tm3 Tm 0.40026 0.40026 0.40026 1.00000
  Tm4 Tm 0.59974 0.59974 0.59974 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.50000 1.00000
  Al4 Al 0.63570 0.13074 0.63570 1.00000
  Al5 Al 0.13074 0.63570 0.63570 1.00000
  Al6 Al 0.63570 0.63570 0.13074 1.00000
  Al7 Al 0.36430 0.86926 0.36430 1.00000
  Al8 Al 0.86926 0.36430 0.36430 1.00000
  Al9 Al 0.36430 0.36430 0.86926 1.00000
  Al10 Al 0.88205 0.43770 0.88205 1.00000
  Al11 Al 0.43770 0.88205 0.88205 1.00000
  Al12 Al 0.88205 0.88205 0.43770 1.00000
  Al13 Al 0.11795 0.56230 0.11795 1.00000
  Al14 Al 0.56230 0.11795 0.11795 1.00000
  Al15 Al 0.11795 0.11795 0.56230 1.00000
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