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Pm5MgIn6

Alexandria ALEX

Alex-ID: agm006113638 · Space group: Immm (#71)

Basic Information

Formula
Pm5MgIn6
Alex-ID
agm006113638
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
332.07
ų
Cell a
5.3549
Å
Cell b
7.6752
Å
Cell c
9.3422
Å
α angle
114.26
°
β angle
106.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5MgIn6
Mg
1.00 · 8.3%
Pm
5.00 · 41.7%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-0.4185
eV/atom
Corrected total energy
-46.9871
eV
Raw total energy
-46.9871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

Pm3In5 PmMgIn PmIn

Computed at

2023-09-17 18:19:05.754946

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: agm006113638).

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 agm006113638
data_agm006113638
_cell_length_a     5.35491
_cell_length_b     7.67522
_cell_length_c     9.34217
_cell_angle_alpha  114.25643
_cell_angle_beta   106.76854
_cell_angle_gamma  90.00223
_cell_volume       332.07486
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.66670 0.16634 0.33272 1.00000
  Pm2 Pm 0.33326 0.33380 0.66758 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 0.66674 0.66620 0.33242 1.00000
  Pm5 Pm 0.33330 0.83366 0.66728 1.00000
  In1 In 0.83856 0.59729 0.67791 1.00000
  In2 In 0.83854 0.08074 0.67791 1.00000
  In3 In 0.49999 0.76299 0.00001 1.00000
  In4 In 0.50001 0.23701 0.99999 1.00000
  In5 In 0.16146 0.91926 0.32209 1.00000
  In6 In 0.16144 0.40271 0.32209 1.00000
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