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Pm2MgIn3

Alexandria ALEX

Alex-ID: agm003413643 · Space group: Fmmm (#69)

Basic Information

Formula
Pm2MgIn3
Alex-ID
agm003413643
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
318.42
ų
Cell a
6.2121
Å
Cell b
6.2121
Å
Cell c
9.3940
Å
α angle
103.43
°
β angle
103.43
°
γ angle
107.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2MgIn3
Pm
4.00 · 33.3%
Mg
2.00 · 16.7%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
-0.4245
eV/atom
Corrected total energy
-43.9032
eV
Raw total energy
-43.9032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0297
eV
DOS at Fermi level
7.7638
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_769_spg69

Decomposition

PmMgIn2 Pm3In5 PmMgIn

Computed at

2022-02-13 13:55:30.241743

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: agm003413643).

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 agm003413643
data_agm003413643
_cell_length_a     6.21207
_cell_length_b     6.21207
_cell_length_c     9.39396
_cell_angle_alpha  103.43365
_cell_angle_beta   103.43365
_cell_angle_gamma  107.29964
_cell_volume       318.41821
_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 0.25000 0.75000 0.50000 1.00000
  Pm2 Pm 0.75186 0.75186 1.00000 1.00000
  Pm3 Pm 0.75000 0.25000 0.50000 1.00000
  Pm4 Pm 0.24814 0.24814 0.00000 1.00000
  Mg1 Mg 0.66731 0.66731 0.33462 1.00000
  Mg2 Mg 0.33269 0.33269 0.66538 1.00000
  In1 In 0.33634 0.83212 0.16846 1.00000
  In2 In 0.16788 0.66366 0.83154 1.00000
  In3 In 0.66366 0.16788 0.83154 1.00000
  In4 In 0.83212 0.33634 0.16846 1.00000
  In5 In 0.16815 0.16815 0.33630 1.00000
  In6 In 0.83185 0.83185 0.66370 1.00000
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