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Pm3(TmIn)4

Alexandria ALEX

Alex-ID: agm003379720 · Space group: Immm (#71)

Basic Information

Formula
Pm3(TmIn)4
Alex-ID
agm003379720
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
323.73
ų
Cell a
5.2644
Å
Cell b
7.0473
Å
Cell c
9.7718
Å
α angle
111.14
°
β angle
105.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(TmIn)4
Pm
3.00 · 27.3%
Tm
4.00 · 36.4%
In
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1030
eV/atom
Formation energy
-0.2633
eV/atom
Corrected total energy
-46.1126
eV
Raw total energy
-46.1126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4244
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A3B4C4_53_spg71

Decomposition

Pm5In3 Tm2In PmIn

Computed at

2022-02-09 03:26:39.853616

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: agm003379720).

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 agm003379720
data_agm003379720
_cell_length_a     5.26436
_cell_length_b     7.04732
_cell_length_c     9.77176
_cell_angle_alpha  111.13680
_cell_angle_beta   105.62655
_cell_angle_gamma  90.00000
_cell_volume       323.73109
_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
  Pm1 Pm 0.10481 0.10481 0.20963 1.00000
  Pm2 Pm 0.89519 0.89519 0.79037 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Tm1 Tm 0.32112 0.08757 0.64225 1.00000
  Tm2 Tm 0.67888 0.44532 0.35775 1.00000
  Tm3 Tm 0.67888 0.91243 0.35775 1.00000
  Tm4 Tm 0.32112 0.55468 0.64225 1.00000
  In1 In 0.17950 0.67950 0.35899 1.00000
  In2 In 0.82050 0.32050 0.64101 1.00000
  In3 In 0.50000 0.78740 0.00000 1.00000
  In4 In 0.50000 0.21260 1.00000 1.00000
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