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Nd4Tm3In2

Alexandria ALEX

Alex-ID: agm003333244 · Space group: C2/m (#12)

Basic Information

Formula
Nd4Tm3In2
Alex-ID
agm003333244
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.43
ų
Cell a
5.3934
Å
Cell b
6.7386
Å
Cell c
9.6444
Å
α angle
60.25
°
β angle
73.81
°
γ angle
66.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Tm3In2
Nd
4.00 · 44.4%
Tm
3.00 · 33.3%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0629
eV/atom
Formation energy
-0.1678
eV/atom
Corrected total energy
-39.5531
eV
Raw total energy
-39.5531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0301
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_293_spg12

Decomposition

NdTm15 Tm2In Nd3In

Computed at

2022-01-29 15:33:44.395478

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: agm003333244).

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 agm003333244
data_agm003333244
_cell_length_a     5.39338
_cell_length_b     6.73864
_cell_length_c     9.64439
_cell_angle_alpha  60.24740
_cell_angle_beta   73.81046
_cell_angle_gamma  66.39385
_cell_volume       277.42804
_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 0.33203 0.37002 0.96598 1.00000
  Nd2 Nd 0.88619 0.57025 0.65742 1.00000
  Nd3 Nd 0.11381 0.42975 0.34258 1.00000
  Nd4 Nd 0.66797 0.62998 0.03402 1.00000
  Tm1 Tm 0.58197 0.19356 0.64330 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Tm3 Tm 0.41803 0.80644 0.35670 1.00000
  In1 In 0.79467 0.09304 0.31647 1.00000
  In2 In 0.20533 0.90696 0.68353 1.00000
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