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NdTm3In2

Alexandria ALEX

Alex-ID: agm017387253 · Space group: Pmc2_1 (#26)

Basic Information

Formula
NdTm3In2
Alex-ID
agm017387253
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
340.42
ų
Cell a
5.1744
Å
Cell b
6.7076
Å
Cell c
9.8082
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTm3In2
Nd
2.00 · 16.7%
Tm
6.00 · 50.0%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-0.3324
eV/atom
Corrected total energy
-51.4411
eV
Raw total energy
-51.4411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
10.8548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

Nd3TmIn2 Tm2In

Computed at

2024-12-10 23:36:48

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: agm017387253).

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 agm017387253
data_agm017387253
_cell_length_a     5.17436
_cell_length_b     6.70757
_cell_length_c     9.80815
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       340.41556
_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 0.54074 0.46277 1.00000
  Nd2 Nd 0.00000 0.04074 0.53723 1.00000
  Tm1 Tm 0.50000 0.46398 0.04033 1.00000
  Tm2 Tm 0.50000 0.96398 0.95967 1.00000
  Tm3 Tm 0.00000 0.67989 0.82193 1.00000
  Tm4 Tm 0.00000 0.17989 0.17807 1.00000
  Tm5 Tm 0.50000 0.31943 0.68889 1.00000
  Tm6 Tm 0.50000 0.81943 0.31111 1.00000
  In1 In 0.00000 0.71079 0.13858 1.00000
  In2 In 0.00000 0.21079 0.86142 1.00000
  In3 In 0.50000 0.28536 0.35441 1.00000
  In4 In 0.50000 0.78536 0.64559 1.00000
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