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PmErTh2

Alexandria ALEX

Alex-ID: agm005640138 · Space group: C2/c (#15)

Basic Information

Formula
PmErTh2
Alex-ID
agm005640138
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
298.19
ų
Cell a
14.5480
Å
Cell b
14.5480
Å
Cell c
3.5142
Å
α angle
90.16
°
β angle
90.16
°
γ angle
156.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmErTh2
Pm
2.00 · 25.0%
Er
2.00 · 25.0%
Th
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5278
eV/atom
Formation energy
0.5214
eV/atom
Corrected total energy
-44.1453
eV
Raw total energy
-44.1453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
15.6942
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9186_spg15

Decomposition

Er2Th Pm Th

Computed at

2023-07-15 13:08:25.751431

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: agm005640138).

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 agm005640138
data_agm005640138
_cell_length_a     14.54797
_cell_length_b     14.54797
_cell_length_c     3.51424
_cell_angle_alpha  90.15548
_cell_angle_beta   90.15548
_cell_angle_gamma  156.36225
_cell_volume       298.18826
_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 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.35164 0.64836 0.75000 1.00000
  Er2 Er 0.64836 0.35164 0.25000 1.00000
  Th1 Th 0.19707 0.30068 0.03085 1.00000
  Th2 Th 0.80293 0.69932 0.96915 1.00000
  Th3 Th 0.69932 0.80293 0.46915 1.00000
  Th4 Th 0.30068 0.19707 0.53085 1.00000
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