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Nd5Tm4

Alexandria ALEX

Alex-ID: agm009732374 · Space group: C2/m (#12)

Basic Information

Formula
Nd5Tm4
Alex-ID
agm009732374
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.23
ų
Cell a
6.2173
Å
Cell b
6.2173
Å
Cell c
14.7984
Å
α angle
69.48
°
β angle
69.48
°
γ angle
33.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Tm4
Nd
5.00 · 55.6%
Tm
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
0.0225
eV/atom
Corrected total energy
-41.5451
eV
Raw total energy
-41.5451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3769
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_724_spg12

Decomposition

NdTm2 Nd

Computed at

2024-05-14 18:59:02.261271

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: agm009732374).

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 agm009732374
data_agm009732374
_cell_length_a     6.21728
_cell_length_b     6.21728
_cell_length_c     14.79841
_cell_angle_alpha  69.47987
_cell_angle_beta   69.47987
_cell_angle_gamma  33.68701
_cell_volume       295.23234
_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 0.66549 0.66549 0.33418 1.00000
  Nd2 Nd 0.33451 0.33451 0.66582 1.00000
  Nd3 Nd 0.44522 0.44522 0.22438 1.00000
  Nd4 Nd 0.55478 0.55478 0.77562 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.11345 0.11345 0.55359 1.00000
  Tm2 Tm 0.88655 0.88655 0.44641 1.00000
  Tm3 Tm 0.77740 0.77740 0.89071 1.00000
  Tm4 Tm 0.22260 0.22260 0.10929 1.00000
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