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Pm3Tm4In

Alexandria ALEX

Alex-ID: agm003558366 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Pm3Tm4In
Alex-ID
agm003558366
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
487.83
ų
Cell a
6.1778
Å
Cell b
7.0458
Å
Cell c
11.2074
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Tm4In
Pm
6.00 · 37.5%
Tm
8.00 · 50.0%
In
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-0.1103
eV/atom
Corrected total energy
-71.5795
eV
Raw total energy
-71.5795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
16.5914
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_360_spg31

Decomposition

Pm5TmIn2 PmTm2 Tm2In

Computed at

2022-03-22 15:59:26.825896

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: agm003558366).

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 agm003558366
data_agm003558366
_cell_length_a     6.17778
_cell_length_b     7.04582
_cell_length_c     11.20742
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       487.83146
_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 0.62567 0.62796 0.00000 1.00000
  Pm2 Pm 0.97376 0.61646 0.23763 1.00000
  Pm3 Pm 0.47376 0.38354 0.26237 1.00000
  Pm4 Pm 0.12567 0.37204 0.50000 1.00000
  Pm5 Pm 0.47376 0.38354 0.73763 1.00000
  Pm6 Pm 0.97376 0.61646 0.76237 1.00000
  Tm1 Tm 0.16528 0.88109 0.00000 1.00000
  Tm2 Tm 0.64760 0.12772 0.00000 1.00000
  Tm3 Tm 0.98831 0.12216 0.24075 1.00000
  Tm4 Tm 0.48831 0.87784 0.25925 1.00000
  Tm5 Tm 0.14760 0.87228 0.50000 1.00000
  Tm6 Tm 0.66528 0.11891 0.50000 1.00000
  Tm7 Tm 0.48831 0.87784 0.74075 1.00000
  Tm8 Tm 0.98831 0.12216 0.75925 1.00000
  In1 In 0.15258 0.35907 0.00000 1.00000
  In2 In 0.65258 0.64093 0.50000 1.00000
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