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Pm2Th2Sc5

Alexandria ALEX

Alex-ID: agm003314616 · Space group: Ima2 (#46)

Basic Information

Formula
Pm2Th2Sc5
Alex-ID
agm003314616
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
529.72
ų
Cell a
9.0653
Å
Cell b
8.4520
Å
Cell c
9.2845
Å
α angle
117.08
°
β angle
119.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Th2Sc5
Pm
4.00 · 22.2%
Th
4.00 · 22.2%
Sc
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3221
eV/atom
Formation energy
0.3221
eV/atom
Corrected total energy
-106.2100
eV
Raw total energy
-106.2100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.6107
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B2C5_212_spg46

Decomposition

Pm Th Sc

Computed at

2022-01-22 01:55:44.975025

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: agm003314616).

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 agm003314616
data_agm003314616
_cell_length_a     9.06531
_cell_length_b     8.45199
_cell_length_c     9.28449
_cell_angle_alpha  117.07571
_cell_angle_beta   119.22214
_cell_angle_gamma  90.00000
_cell_volume       529.71846
_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 0.06195 0.66677 0.24776 1.00000
  Pm2 Pm 0.93805 0.41900 0.75224 1.00000
  Pm3 Pm 0.68582 0.16677 0.24776 1.00000
  Pm4 Pm 0.31418 0.91900 0.75224 1.00000
  Th1 Th 1.00000 0.86599 0.00000 1.00000
  Th2 Th 0.50000 0.36599 0.00000 1.00000
  Th3 Th 0.24893 0.45723 0.50000 1.00000
  Th4 Th 0.75107 0.95723 0.50000 1.00000
  Sc1 Sc 0.31261 0.68964 0.95816 1.00000
  Sc2 Sc 0.68739 0.73149 0.04184 1.00000
  Sc3 Sc 0.14555 0.18964 0.95816 1.00000
  Sc4 Sc 0.85445 0.23149 0.04184 1.00000
  Sc5 Sc 0.37102 0.09010 0.29381 1.00000
  Sc6 Sc 0.62898 0.79629 0.70619 1.00000
  Sc7 Sc 0.42279 0.59010 0.29381 1.00000
  Sc8 Sc 0.57721 0.29629 0.70619 1.00000
  Sc9 Sc 0.90536 0.61948 0.50000 1.00000
  Sc10 Sc 0.09464 0.11948 0.50000 1.00000
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