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NdTm5

Alexandria ALEX

Alex-ID: agm010153418 · Space group: P-3m1 (#164)

Basic Information

Formula
NdTm5
Alex-ID
agm010153418
Elements
2
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
184.70
ų
Cell a
3.5222
Å
Cell b
3.5222
Å
Cell c
17.1909
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTm5
Nd
1.00 · 16.7%
Tm
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
0.0295
eV/atom
Corrected total energy
-26.9530
eV
Raw total energy
-26.9530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0276
eV
DOS at Fermi level
9.0039
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB5_1139_spg187

Decomposition

NdTm15 Nd2Tm7

Computed at

2024-04-22 18:54:33.480999

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: agm010153418).

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 agm010153418
data_agm010153418
_cell_length_a     3.52220
_cell_length_b     3.52220
_cell_length_c     17.19090
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       184.69552
_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 0.66667 0.33333 0.82905 1.00000
  Tm2 Tm 0.33333 0.66667 0.66483 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.66667 0.33333 0.33517 1.00000
  Tm5 Tm 0.33333 0.66667 0.17095 1.00000
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