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Pm3Th2Mg7

Alexandria ALEX

Alex-ID: agm101280772 · Space group: R-3m (#166)

Basic Information

Formula
Pm3Th2Mg7
Alex-ID
agm101280772
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
343.15
ų
Cell a
6.0908
Å
Cell b
6.0908
Å
Cell c
11.2381
Å
α angle
74.32
°
β angle
105.68
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Th2Mg7
Pm
3.00 · 25.0%
Th
2.00 · 16.7%
Mg
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1444
eV/atom
Formation energy
0.0465
eV/atom
Corrected total energy
-39.7014
eV
Raw total energy
-39.7014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7926
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_153_spg166

Decomposition

PmMg3 Th PmMg

Computed at

2025-05-17 01:34:57

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: agm101280772).

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 agm101280772
data_agm101280772
_cell_length_a     6.09079
_cell_length_b     6.09079
_cell_length_c     11.23814
_cell_angle_alpha  74.32438
_cell_angle_beta   105.67562
_cell_angle_gamma  119.96449
_cell_volume       343.14806
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.14626 0.85374 0.43866 1.00000
  Pm3 Pm 0.85374 0.14626 0.56134 1.00000
  Th1 Th 0.33217 0.66783 0.00017 1.00000
  Th2 Th 0.66783 0.33217 0.99983 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.08806 0.40844 0.26963 1.00000
  Mg3 Mg 0.59156 0.91194 0.26963 1.00000
  Mg4 Mg 0.59116 0.40884 0.26931 1.00000
  Mg5 Mg 0.91194 0.59156 0.73037 1.00000
  Mg6 Mg 0.40884 0.59116 0.73069 1.00000
  Mg7 Mg 0.40844 0.08806 0.73037 1.00000
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