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Pm7Tm12In

Alexandria ALEX

Alex-ID: agm005808739 · Space group: R-3 (#148)

Basic Information

Formula
Pm7Tm12In
Alex-ID
agm005808739
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
653.38
ų
Cell a
8.6730
Å
Cell b
8.7045
Å
Cell c
8.6577
Å
α angle
88.78
°
β angle
89.39
°
γ angle
89.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7Tm12In
Pm
7.00 · 35.0%
Tm
12.00 · 60.0%
In
1.00 · 5.0%

Energy & Stability

Energy above hull
0.2340
eV/atom
Formation energy
0.1753
eV/atom
Corrected total energy
-86.1757
eV
Raw total energy
-86.1757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
34.0564
Total magnetisation
-0.0023
μB

Additional Information

Prototype ID

AB7C12_23_spg148

Decomposition

Pm5TmIn2 PmTm2 Tm2In

Computed at

2023-07-20 15:37:03.330529

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: agm005808739).

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 agm005808739
data_agm005808739
_cell_length_a     8.67297
_cell_length_b     8.70446
_cell_length_c     8.65771
_cell_angle_alpha  88.78278
_cell_angle_beta   89.39458
_cell_angle_gamma  89.37097
_cell_volume       653.37870
_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 0.21702 0.62527 0.76766 1.00000
  Pm2 Pm 0.37157 0.22901 0.78484 1.00000
  Pm3 Pm 0.22753 0.78341 0.37309 1.00000
  Pm4 Pm 0.50000 0.50000 0.50000 1.00000
  Pm5 Pm 0.77247 0.21659 0.62691 1.00000
  Pm6 Pm 0.62843 0.77099 0.21516 1.00000
  Pm7 Pm 0.78298 0.37473 0.23234 1.00000
  Tm1 Tm 0.00611 0.33606 0.89309 1.00000
  Tm2 Tm 0.66435 0.11258 0.99414 1.00000
  Tm3 Tm 0.46055 0.12213 0.34051 1.00000
  Tm4 Tm 0.87708 0.65827 0.53979 1.00000
  Tm5 Tm 0.11142 0.99234 0.66383 1.00000
  Tm6 Tm 0.65780 0.53635 0.87843 1.00000
  Tm7 Tm 0.34220 0.46365 0.12157 1.00000
  Tm8 Tm 0.88858 0.00766 0.33617 1.00000
  Tm9 Tm 0.12292 0.34173 0.46021 1.00000
  Tm10 Tm 0.53945 0.87787 0.65949 1.00000
  Tm11 Tm 0.33565 0.88742 0.00586 1.00000
  Tm12 Tm 0.99389 0.66394 0.10691 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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