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Pm2ErTh

Alexandria ALEX

Alex-ID: agm003624432 · Space group: C2/c (#15)

Basic Information

Formula
Pm2ErTh
Alex-ID
agm003624432
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
262.96
ų
Cell a
7.1560
Å
Cell b
6.2534
Å
Cell c
7.1798
Å
α angle
106.62
°
β angle
119.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2ErTh
Pm
4.00 · 50.0%
Er
2.00 · 25.0%
Th
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
0.0446
eV/atom
Corrected total energy
-42.6160
eV
Raw total energy
-42.6160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
10.8213
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC2_5715_spg2

Decomposition

Er2Th Pm Th

Computed at

2022-04-14 22:15:12.634022

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: agm003624432).

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 agm003624432
data_agm003624432
_cell_length_a     7.15599
_cell_length_b     6.25338
_cell_length_c     7.17976
_cell_angle_alpha  106.61960
_cell_angle_beta   119.89056
_cell_angle_gamma  90.00000
_cell_volume       262.95571
_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 0.12138 0.74904 0.49544 1.00000
  Pm2 Pm 0.87862 0.25096 0.50456 1.00000
  Pm3 Pm 0.37406 0.24904 0.49544 1.00000
  Pm4 Pm 0.62594 0.75096 0.50456 1.00000
  Er1 Er 0.37215 0.25000 1.00000 1.00000
  Er2 Er 0.62785 0.75000 0.00000 1.00000
  Th1 Th 0.11733 0.75000 0.00000 1.00000
  Th2 Th 0.88267 0.25000 1.00000 1.00000
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