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HEAS Data Platform · Materials Science Database

Pm3Er5Th

Alexandria ALEX

Alex-ID: agm003565873 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Pm3Er5Th
Alex-ID
agm003565873
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
573.37
ų
Cell a
7.0125
Å
Cell b
9.7166
Å
Cell c
9.7166
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Er5Th
Pm
6.00 · 33.3%
Er
10.00 · 55.6%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0707
eV/atom
Formation energy
0.0618
eV/atom
Corrected total energy
-87.8637
eV
Raw total energy
-87.8637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.7875
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

Er2Th Pm PmEr2

Computed at

2022-03-25 04:02:52.865963

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: agm003565873).

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 agm003565873
data_agm003565873
_cell_length_a     7.01250
_cell_length_b     9.71663
_cell_length_c     9.71663
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       573.37003
_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 0.75000 0.33707 0.00000 1.00000
  Pm2 Pm 0.75000 0.66293 0.66293 1.00000
  Pm3 Pm 0.75000 0.00000 0.33707 1.00000
  Pm4 Pm 0.25000 0.66293 0.00000 1.00000
  Pm5 Pm 0.25000 0.33707 0.33707 1.00000
  Pm6 Pm 0.25000 0.00000 0.66293 1.00000
  Er1 Er 0.00000 0.33333 0.66667 1.00000
  Er2 Er 0.50000 0.66667 0.33333 1.00000
  Er3 Er 0.00000 0.66667 0.33333 1.00000
  Er4 Er 0.50000 0.33333 0.66667 1.00000
  Er5 Er 0.75000 0.67037 0.00000 1.00000
  Er6 Er 0.75000 0.32963 0.32963 1.00000
  Er7 Er 0.75000 0.00000 0.67037 1.00000
  Er8 Er 0.25000 0.32963 0.00000 1.00000
  Er9 Er 0.25000 0.67037 0.67037 1.00000
  Er10 Er 0.25000 0.00000 0.32963 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.00000 0.00000 1.00000
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