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Pm2Th4Mg

Alexandria ALEX

Alex-ID: agm017944515 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm2Th4Mg
Alex-ID
agm017944515
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
220.56
ų
Cell a
17.2246
Å
Cell b
17.2246
Å
Cell c
17.2246
Å
α angle
168.01
°
β angle
168.01
°
γ angle
16.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Th4Mg
Pm
2.00 · 28.6%
Th
4.00 · 57.1%
Mg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.0194
eV/atom
Corrected total energy
-40.9214
eV
Raw total energy
-40.9214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
9.4762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2510_spg71

Decomposition

Pm Th PmMg

Computed at

2025-04-18 15:37:54

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: agm017944515).

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 agm017944515
data_agm017944515
_cell_length_a     17.22457
_cell_length_b     17.22457
_cell_length_c     17.22457
_cell_angle_alpha  168.00918
_cell_angle_beta   168.00918
_cell_angle_gamma  16.98882
_cell_volume       220.55727
_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 0.06669 0.06669 0.00000 1.00000
  Pm2 Pm 0.93331 0.93331 0.00000 1.00000
  Th1 Th 0.21296 0.21296 0.00000 1.00000
  Th2 Th 0.78704 0.78704 0.00000 1.00000
  Th3 Th 0.35978 0.35978 0.00000 1.00000
  Th4 Th 0.64022 0.64022 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
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