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Pm3(ThMg)2

Alexandria ALEX

Alex-ID: agm010020447 · Space group: C2/m (#12)

Basic Information

Formula
Pm3(ThMg)2
Alex-ID
agm010020447
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.19
ų
Cell a
6.1804
Å
Cell b
6.1804
Å
Cell c
7.8752
Å
α angle
82.71
°
β angle
82.71
°
γ angle
46.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(ThMg)2
Pm
3.00 · 42.9%
Th
2.00 · 28.6%
Mg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1283
eV/atom
Formation energy
0.0686
eV/atom
Corrected total energy
-31.8054
eV
Raw total energy
-31.8054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9236
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

Pm Th PmMg

Computed at

2024-07-10 09:08:48.224068

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: agm010020447).

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 agm010020447
data_agm010020447
_cell_length_a     6.18043
_cell_length_b     6.18043
_cell_length_c     7.87518
_cell_angle_alpha  82.71376
_cell_angle_beta   82.71376
_cell_angle_gamma  46.80249
_cell_volume       217.18880
_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 0.50000 1.00000
  Pm2 Pm 0.57769 0.57769 0.79188 1.00000
  Pm3 Pm 0.42231 0.42231 0.20812 1.00000
  Th1 Th 0.71164 0.71164 0.36083 1.00000
  Th2 Th 0.28836 0.28836 0.63917 1.00000
  Mg1 Mg 0.14337 0.14337 0.07031 1.00000
  Mg2 Mg 0.85663 0.85663 0.92969 1.00000
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