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Pm4Er5Th2

Alexandria ALEX

Alex-ID: agm005651589 · Space group: P-1 (#2)

Basic Information

Formula
Pm4Er5Th2
Alex-ID
agm005651589
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
357.95
ų
Cell a
3.5039
Å
Cell b
8.8724
Å
Cell c
15.8287
Å
α angle
101.31
°
β angle
131.89
°
γ angle
78.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Er5Th2
Pm
4.00 · 36.4%
Er
5.00 · 45.5%
Th
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0851
eV/atom
Formation energy
0.0749
eV/atom
Corrected total energy
-55.8375
eV
Raw total energy
-55.8375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6424
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_772_spg12

Decomposition

Er2Th Pm PmEr2

Computed at

2023-06-22 10:23:00.092388

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: agm005651589).

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 agm005651589
data_agm005651589
_cell_length_a     3.50391
_cell_length_b     8.87238
_cell_length_c     15.82865
_cell_angle_alpha  101.30847
_cell_angle_beta   131.89250
_cell_angle_gamma  78.95458
_cell_volume       357.95125
_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 0.24191 0.19731 0.53450 1.00000
  Pm2 Pm 0.43655 0.72664 0.17065 1.00000
  Pm3 Pm 0.75809 0.80269 0.46550 1.00000
  Pm4 Pm 0.56345 0.27336 0.82935 1.00000
  Er1 Er 0.89175 0.54595 0.63866 1.00000
  Er2 Er 0.10825 0.45405 0.36134 1.00000
  Er3 Er 0.03217 0.91253 0.73453 1.00000
  Er4 Er 0.50000 0.00000 0.00000 1.00000
  Er5 Er 0.96783 0.08747 0.26547 1.00000
  Th1 Th 0.10479 0.63484 0.89221 1.00000
  Th2 Th 0.89521 0.36516 0.10779 1.00000
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