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Nd4TmIn2

Alexandria ALEX

Alex-ID: agm003449285 · Space group: P1 (#1)

Basic Information

Formula
Nd4TmIn2
Alex-ID
agm003449285
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
442.53
ų
Cell a
8.5691
Å
Cell b
9.4413
Å
Cell c
9.6974
Å
α angle
142.66
°
β angle
99.20
°
γ angle
94.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4TmIn2
Nd
8.00 · 57.1%
Tm
2.00 · 14.3%
In
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1253
eV/atom
Formation energy
-0.1688
eV/atom
Corrected total energy
-60.5645
eV
Raw total energy
-60.5644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
16.5499
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C4_1087_spg1

Decomposition

Nd3TmIn2 Tm2In Nd3In

Computed at

2022-02-17 22:28:20.295108

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: agm003449285).

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 agm003449285
data_agm003449285
_cell_length_a     8.56913
_cell_length_b     9.44131
_cell_length_c     9.69736
_cell_angle_alpha  142.65767
_cell_angle_beta   99.20387
_cell_angle_gamma  94.23010
_cell_volume       442.52592
_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 0.05196 0.21653 0.35130 1.00000
  Nd2 Nd 0.51526 0.73323 0.30834 1.00000
  Nd3 Nd 0.78803 0.35646 0.62245 1.00000
  Nd4 Nd 0.76137 0.27099 0.90735 1.00000
  Nd5 Nd 0.30018 0.85959 0.02009 1.00000
  Nd6 Nd 0.34134 0.05581 0.81017 1.00000
  Nd7 Nd 0.50567 0.57983 0.56397 1.00000
  Nd8 Nd 0.01841 0.85494 0.34926 1.00000
  Tm1 Tm 0.92430 0.74413 0.62262 1.00000
  Tm2 Tm 0.14632 0.43206 0.21351 1.00000
  In1 In 0.40755 0.26143 0.63389 1.00000
  In2 In 0.67472 0.78538 0.06568 1.00000
  In3 In 0.67741 0.17829 0.14617 1.00000
  In4 In 0.13749 0.42133 0.88520 1.00000
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