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Pm2Y5ThSc

Alexandria ALEX

Alex-ID: agm005152802 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pm2Y5ThSc
Alex-ID
agm005152802
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
594.10
ų
Cell a
5.6879
Å
Cell b
11.2885
Å
Cell c
9.5612
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Y5ThSc
Pm
4.00 · 22.2%
Y
10.00 · 55.6%
Th
2.00 · 11.1%
Sc
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1789
eV/atom
Formation energy
0.1695
eV/atom
Corrected total energy
-108.0901
eV
Raw total energy
-108.0901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
26.4794
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

Y2Th Y2Th3 PmY2 Sc

Computed at

2023-01-19 13:54:07.218334

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: agm005152802).

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 agm005152802
data_agm005152802
_cell_length_a     5.68785
_cell_length_b     11.28851
_cell_length_c     9.56116
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.59181
_cell_volume       594.09588
_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 0.88525 0.77050 0.81699 1.00000
  Pm2 Pm 0.13300 0.26600 0.71211 1.00000
  Pm3 Pm 0.11475 0.22950 0.31699 1.00000
  Pm4 Pm 0.86700 0.73400 0.21211 1.00000
  Y1 Y 0.39008 0.78016 0.04338 1.00000
  Y2 Y 0.73300 0.46599 0.83397 1.00000
  Y3 Y 0.47298 0.94596 0.74651 1.00000
  Y4 Y 0.30395 0.60789 0.71674 1.00000
  Y5 Y 0.98734 0.97468 0.50958 1.00000
  Y6 Y 0.60992 0.21984 0.54338 1.00000
  Y7 Y 0.26700 0.53401 0.33397 1.00000
  Y8 Y 0.52702 0.05404 0.24651 1.00000
  Y9 Y 0.69605 0.39211 0.21674 1.00000
  Y10 Y 0.01266 0.02532 0.00958 1.00000
  Th1 Th 0.60027 0.20055 0.92987 1.00000
  Th2 Th 0.39973 0.79945 0.42987 1.00000
  Sc1 Sc 0.80846 0.61692 0.51482 1.00000
  Sc2 Sc 0.19154 0.38308 0.01482 1.00000
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