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PmTm6In5

Alexandria ALEX

Alex-ID: agm006134409 · Space group: Immm (#71)

Basic Information

Formula
PmTm6In5
Alex-ID
agm006134409
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
321.79
ų
Cell a
4.9458
Å
Cell b
8.7016
Å
Cell c
8.9973
Å
α angle
118.92
°
β angle
105.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTm6In5
Tm
6.00 · 50.0%
In
5.00 · 41.7%
Pm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
-0.3453
eV/atom
Corrected total energy
-49.5712
eV
Raw total energy
-49.5712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
11.2664
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB5C6_91_spg71

Decomposition

Pm2Tm3In4 Tm5In4 Tm2In

Computed at

2023-08-28 07:10:38.374976

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: agm006134409).

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 agm006134409
data_agm006134409
_cell_length_a     4.94578
_cell_length_b     8.70164
_cell_length_c     8.99732
_cell_angle_alpha  118.91873
_cell_angle_beta   105.95290
_cell_angle_gamma  90.00002
_cell_volume       321.78728
_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
  Tm1 Tm 0.83041 0.56594 0.66083 1.00000
  Tm2 Tm 0.83042 0.09489 0.66083 1.00000
  Tm3 Tm 0.50000 0.72498 0.00000 1.00000
  Tm4 Tm 0.50000 0.27502 1.00000 1.00000
  Tm5 Tm 0.16958 0.90511 0.33917 1.00000
  Tm6 Tm 0.16959 0.43406 0.33917 1.00000
  In1 In 0.65300 0.15300 0.30601 1.00000
  In2 In 0.32081 0.32081 0.64161 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.67919 0.67919 0.35839 1.00000
  In5 In 0.34700 0.84700 0.69399 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
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