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PrNd(TmIn2)2

Alexandria ALEX

Alex-ID: agm039997754 · Space group: P4/mmm (#123)

Basic Information

Formula
PrNd(TmIn2)2
Alex-ID
agm039997754
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
440.08
ų
Cell a
7.6117
Å
Cell b
7.6106
Å
Cell c
7.5968
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd(TmIn2)2
Pr
2.00 · 12.5%
Nd
2.00 · 12.5%
Tm
4.00 · 25.0%
In
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-0.4461
eV/atom
Corrected total energy
-66.2941
eV
Raw total energy
-66.2941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
10.0785
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

PrNd(TmIn2)2

Computed at

2025-03-01 05:56:25

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: agm039997754).

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 agm039997754
data_agm039997754
_cell_length_a     7.61169
_cell_length_b     7.61063
_cell_length_c     7.59684
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       440.08286
_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
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Tm3 Tm 0.00000 0.50000 0.50000 1.00000
  Tm4 Tm 0.50000 0.50000 0.50000 1.00000
  In1 In 0.24186 0.25951 0.25956 1.00000
  In2 In 0.75814 0.25951 0.25956 1.00000
  In3 In 0.24186 0.74049 0.74044 1.00000
  In4 In 0.75814 0.74049 0.74044 1.00000
  In5 In 0.24186 0.74049 0.25956 1.00000
  In6 In 0.24186 0.25951 0.74044 1.00000
  In7 In 0.75814 0.74049 0.25956 1.00000
  In8 In 0.75814 0.25951 0.74044 1.00000
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