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Nd3Tm5

Alexandria ALEX

Alex-ID: agm010155596 · Space group: Amm2 (#38)

Basic Information

Formula
Nd3Tm5
Alex-ID
agm010155596
Elements
2
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
517.28
ų
Cell a
8.4628
Å
Cell b
8.4628
Å
Cell c
7.2597
Å
α angle
90.00
°
β angle
90.00
°
γ angle
95.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Tm5
Nd
6.00 · 37.5%
Tm
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
0.0183
eV/atom
Corrected total energy
-73.0570
eV
Raw total energy
-73.0570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
26.9965
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_52_spg38

Decomposition

NdTm2 Nd

Computed at

2024-05-04 13:47:40.804280

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: agm010155596).

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 agm010155596
data_agm010155596
_cell_length_a     8.46281
_cell_length_b     8.46281
_cell_length_c     7.25966
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  95.78962
_cell_volume       517.27827
_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 0.95766 0.04234 0.50000 1.00000
  Nd2 Nd 0.04127 0.45867 0.50000 1.00000
  Nd3 Nd 0.20858 0.79142 0.75677 1.00000
  Nd4 Nd 0.20858 0.79142 0.24323 1.00000
  Nd5 Nd 0.54133 0.95873 0.50000 1.00000
  Nd6 Nd 0.45970 0.54030 0.00000 1.00000
  Tm1 Tm 0.95527 0.04473 0.00000 1.00000
  Tm2 Tm 0.03406 0.45229 0.00000 1.00000
  Tm3 Tm 0.29354 0.20982 0.75248 1.00000
  Tm4 Tm 0.29354 0.20982 0.24752 1.00000
  Tm5 Tm 0.54771 0.96594 0.00000 1.00000
  Tm6 Tm 0.46271 0.53729 0.50000 1.00000
  Tm7 Tm 0.70784 0.29216 0.75187 1.00000
  Tm8 Tm 0.70784 0.29216 0.24813 1.00000
  Tm9 Tm 0.79018 0.70646 0.75248 1.00000
  Tm10 Tm 0.79018 0.70646 0.24752 1.00000
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