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Pm4Y4Th3

Alexandria ALEX

Alex-ID: agm005703353 · Space group: Cmmm (#65)

Basic Information

Formula
Pm4Y4Th3
Alex-ID
agm005703353
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
366.46
ų
Cell a
3.5844
Å
Cell b
5.7992
Å
Cell c
18.2232
Å
α angle
99.15
°
β angle
101.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Y4Th3
Pm
4.00 · 36.4%
Y
4.00 · 36.4%
Th
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0817
eV/atom
Formation energy
0.0724
eV/atom
Corrected total energy
-66.3258
eV
Raw total energy
-66.3258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
19.0226
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4C4_105_spg12

Decomposition

Pm5Y Y2Th3 PmY2

Computed at

2023-07-02 04:04:21.929730

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: agm005703353).

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 agm005703353
data_agm005703353
_cell_length_a     3.58440
_cell_length_b     5.79919
_cell_length_c     18.22317
_cell_angle_alpha  99.15032
_cell_angle_beta   101.36018
_cell_angle_gamma  90.00123
_cell_volume       366.45804
_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 0.69391 0.09709 0.19413 1.00000
  Pm2 Pm 0.06138 0.28048 0.56144 1.00000
  Pm3 Pm 0.93862 0.71956 0.43859 1.00000
  Pm4 Pm 0.30605 0.90293 0.80586 1.00000
  Y1 Y 0.59115 0.54615 0.09171 1.00000
  Y2 Y 0.40880 0.45388 0.90828 1.00000
  Y3 Y 0.62284 0.81109 0.62238 1.00000
  Y4 Y 0.37714 0.18894 0.37764 1.00000
  Th1 Th 0.26335 0.63184 0.26361 1.00000
  Th2 Th 0.73664 0.36818 0.73639 1.00000
  Th3 Th 0.99997 0.00000 0.99998 1.00000
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