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Nd2Tm3In

Alexandria ALEX

Alex-ID: agm033004793 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Nd2Tm3In
Alex-ID
agm033004793
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
183.04
ų
Cell a
3.5950
Å
Cell b
3.5950
Å
Cell c
14.1625
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Tm3In
Nd
2.00 · 33.3%
Tm
3.00 · 50.0%
In
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
-0.1461
eV/atom
Corrected total energy
-26.6055
eV
Raw total energy
-26.6055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
6.3037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

NdTm15 Tm2In Nd3In

Computed at

2025-04-13 16:12:55

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: agm033004793).

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 agm033004793
data_agm033004793
_cell_length_a     3.59501
_cell_length_b     3.59501
_cell_length_c     14.16251
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.03728
_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 0.82040 1.00000
  Nd2 Nd 0.00000 0.00000 0.17960 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.50000 0.50000 0.64342 1.00000
  Tm3 Tm 0.50000 0.50000 0.35658 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
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