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MgPaIn2

Alexandria ALEX

Alex-ID: agm005124554 · Space group: R3m (#160)

Basic Information

Formula
MgPaIn2
Alex-ID
agm005124554
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
101.93
ų
Cell a
4.8357
Å
Cell b
4.8357
Å
Cell c
5.7559
Å
α angle
65.16
°
β angle
65.16
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgPaIn2
Mg
1.00 · 25.0%
Pa
1.00 · 25.0%
In
2.00 · 50.0%

Energy & Stability

Energy above hull
0.3672
eV/atom
Formation energy
0.2784
eV/atom
Corrected total energy
-15.5191
eV
Raw total energy
-15.5191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8642
Total magnetisation
0.9670
μB

Additional Information

Prototype ID

ABC2_38_spg166

Decomposition

Mg4In3 Pa7In PaIn3

Computed at

2022-07-06 17:55:27.482762

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: agm005124554).

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 agm005124554
data_agm005124554
_cell_length_a     4.83571
_cell_length_b     4.83571
_cell_length_c     5.75594
_cell_angle_alpha  65.16146
_cell_angle_beta   65.16146
_cell_angle_gamma  60.00000
_cell_volume       101.93444
_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 0.72210 0.72210 0.83370 1.00000
  Pa1 Pa 0.49329 0.49329 0.52012 1.00000
  In1 In 0.01801 0.01801 0.94596 1.00000
  In2 In 0.26659 0.26659 0.20022 1.00000
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