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Nd2Tm3Th

Alexandria ALEX

Alex-ID: agm016907655 · Space group: P2/m (#10)

Basic Information

Formula
Nd2Tm3Th
Alex-ID
agm016907655
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
385.53
ų
Cell a
7.1174
Å
Cell b
5.0577
Å
Cell c
10.7099
Å
α angle
90.00
°
β angle
89.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Tm3Th
Nd
4.00 · 33.3%
Tm
6.00 · 50.0%
Th
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0517
eV/atom
Formation energy
0.0418
eV/atom
Corrected total energy
-60.2614
eV
Raw total energy
-60.2614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
16.9272
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_2965_spg15

Decomposition

Tm2Th Nd NdTm2

Computed at

2025-04-14 04:13:46

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: agm016907655).

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 agm016907655
data_agm016907655
_cell_length_a     7.11738
_cell_length_b     5.05773
_cell_length_c     10.70989
_cell_angle_alpha  90.00000
_cell_angle_beta   89.97884
_cell_angle_gamma  90.00000
_cell_volume       385.53225
_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 0.49975 0.00000 0.16711 1.00000
  Nd2 Nd 0.24870 0.50000 0.66602 1.00000
  Nd3 Nd 0.75130 0.50000 0.33398 1.00000
  Nd4 Nd 0.50025 0.00000 0.83289 1.00000
  Tm1 Tm 0.24672 0.50000 0.33473 1.00000
  Tm2 Tm 0.75328 0.50000 0.66527 1.00000
  Tm3 Tm 0.75409 0.50000 0.99790 1.00000
  Tm4 Tm 0.99890 0.00000 0.83508 1.00000
  Tm5 Tm 0.24591 0.50000 0.00210 1.00000
  Tm6 Tm 0.00110 0.00000 0.16492 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Th2 Th 0.50000 0.00000 0.50000 1.00000
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