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Pm5(Y6Th)2

Alexandria ALEX

Alex-ID: agm005657008 · Space group: P-1 (#2)

Basic Information

Formula
Pm5(Y6Th)2
Alex-ID
agm005657008
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
624.59
ų
Cell a
6.2485
Å
Cell b
9.4865
Å
Cell c
14.7858
Å
α angle
126.42
°
β angle
93.95
°
γ angle
109.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(Y6Th)2
Pm
5.00 · 26.3%
Y
12.00 · 63.2%
Th
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
0.0243
eV/atom
Corrected total energy
-115.6936
eV
Raw total energy
-115.6936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.7959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_342_spg2

Decomposition

Y2Th Y2Th3 PmY2

Computed at

2023-06-26 19:24:56.776987

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: agm005657008).

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 agm005657008
data_agm005657008
_cell_length_a     6.24851
_cell_length_b     9.48649
_cell_length_c     14.78577
_cell_angle_alpha  126.41999
_cell_angle_beta   93.95227
_cell_angle_gamma  109.18779
_cell_volume       624.58862
_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 0.05732 0.69155 0.76831 1.00000
  Pm2 Pm 0.36888 0.79174 0.34279 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.63112 0.20826 0.65721 1.00000
  Pm5 Pm 0.94268 0.30845 0.23169 1.00000
  Y1 Y 0.15897 0.05355 0.28868 1.00000
  Y2 Y 0.89615 0.63833 0.97506 1.00000
  Y3 Y 0.26702 0.42415 0.81675 1.00000
  Y4 Y 0.21084 0.73695 0.55246 1.00000
  Y5 Y 0.57637 0.52322 0.39266 1.00000
  Y6 Y 0.47605 0.15628 0.87052 1.00000
  Y7 Y 0.52395 0.84372 0.12948 1.00000
  Y8 Y 0.78916 0.26305 0.44754 1.00000
  Y9 Y 0.42363 0.47678 0.60734 1.00000
  Y10 Y 0.10385 0.36167 0.02494 1.00000
  Y11 Y 0.73298 0.57585 0.18325 1.00000
  Y12 Y 0.84103 0.94645 0.71132 1.00000
  Th1 Th 0.68557 0.89723 0.92310 1.00000
  Th2 Th 0.31443 0.10277 0.07690 1.00000
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