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HEAS Data Platform · Materials Science Database

PmYTh14

Alexandria ALEX

Alex-ID: agm005809615 · Space group: Amm2 (#38)

Basic Information

Formula
PmYTh14
Alex-ID
agm005809615
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
518.85
ų
Cell a
7.1856
Å
Cell b
7.1856
Å
Cell c
11.6093
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmYTh14
Pm
1.00 · 6.3%
Y
1.00 · 6.3%
Th
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
0.0390
eV/atom
Corrected total energy
-114.5027
eV
Raw total energy
-114.5027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0275
eV
DOS at Fermi level
19.7439
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_20_spg38

Decomposition

Y2Th3 Pm Th

Computed at

2023-07-19 06:42:37.180885

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: agm005809615).

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 agm005809615
data_agm005809615
_cell_length_a     7.18564
_cell_length_b     7.18564
_cell_length_c     11.60931
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.05238
_cell_volume       518.84675
_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 0.04019 0.95981 0.50000 1.00000
  Y1 Y 0.54077 0.45923 0.50000 1.00000
  Th1 Th 0.20819 0.79181 0.00000 1.00000
  Th2 Th 0.70803 0.29197 0.00000 1.00000
  Th3 Th 0.04257 0.45566 0.50000 1.00000
  Th4 Th 0.20835 0.29201 0.00000 1.00000
  Th5 Th 0.54434 0.95743 0.50000 1.00000
  Th6 Th 0.70799 0.79165 0.00000 1.00000
  Th7 Th 0.37552 0.12515 0.75144 1.00000
  Th8 Th 0.37552 0.12515 0.24856 1.00000
  Th9 Th 0.87485 0.62448 0.75144 1.00000
  Th10 Th 0.87485 0.62448 0.24856 1.00000
  Th11 Th 0.37490 0.62510 0.75085 1.00000
  Th12 Th 0.37490 0.62510 0.24915 1.00000
  Th13 Th 0.87451 0.12549 0.75173 1.00000
  Th14 Th 0.87451 0.12549 0.24827 1.00000
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