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Pm12In4B

Alexandria ALEX

Alex-ID: agm099512751 · Space group: P4/mmm (#123)

Basic Information

Formula
Pm12In4B
Alex-ID
agm099512751
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
507.22
ų
Cell a
9.9874
Å
Cell b
9.9874
Å
Cell c
5.0850
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12In4B
Pm
12.00 · 70.6%
In
4.00 · 23.5%
B
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-0.2456
eV/atom
Corrected total energy
-78.9391
eV
Raw total energy
-78.9391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.1179
Total magnetisation
-0.0018
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

Pm5In3 Pm3In PmB4

Computed at

2025-04-13 05:29:27

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: agm099512751).

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 agm099512751
data_agm099512751
_cell_length_a     9.98736
_cell_length_b     9.98736
_cell_length_c     5.08504
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       507.21967
_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 0.50000 0.24617 0.50000 1.00000
  Pm2 Pm 0.00000 0.24692 0.50000 1.00000
  Pm3 Pm 0.50000 0.75383 0.50000 1.00000
  Pm4 Pm 0.00000 0.75308 0.50000 1.00000
  Pm5 Pm 0.24617 0.50000 0.50000 1.00000
  Pm6 Pm 0.75383 0.50000 0.50000 1.00000
  Pm7 Pm 0.24692 0.00000 0.50000 1.00000
  Pm8 Pm 0.75308 0.00000 0.50000 1.00000
  Pm9 Pm 0.50000 0.50000 0.00000 1.00000
  Pm10 Pm 0.00000 0.50000 0.00000 1.00000
  Pm11 Pm 0.50000 0.00000 0.00000 1.00000
  Pm12 Pm 0.00000 0.00000 0.00000 1.00000
  In1 In 0.24860 0.24860 0.00000 1.00000
  In2 In 0.75140 0.24860 0.00000 1.00000
  In3 In 0.24860 0.75140 0.00000 1.00000
  In4 In 0.75140 0.75140 0.00000 1.00000
  B1 B 0.50000 0.50000 0.50000 1.00000
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