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Pm(Er3Th)2

Alexandria ALEX

Alex-ID: agm005647816 · Space group: C2/c (#15)

Basic Information

Formula
Pm(Er3Th)2
Alex-ID
agm005647816
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
578.22
ų
Cell a
6.5692
Å
Cell b
9.5120
Å
Cell c
9.5120
Å
α angle
96.51
°
β angle
82.23
°
γ angle
82.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Er3Th)2
Pm
2.00 · 11.1%
Er
12.00 · 66.7%
Th
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1537
eV/atom
Formation energy
0.1402
eV/atom
Corrected total energy
-91.4218
eV
Raw total energy
-91.4218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
24.5774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_953_spg15

Decomposition

Er2Th PmEr2

Computed at

2023-07-09 08:38:06.540942

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: agm005647816).

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 agm005647816
data_agm005647816
_cell_length_a     6.56917
_cell_length_b     9.51198
_cell_length_c     9.51198
_cell_angle_alpha  96.51165
_cell_angle_beta   82.22756
_cell_angle_gamma  82.22757
_cell_volume       578.21913
_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 0.25000 0.11535 0.88465 1.00000
  Pm2 Pm 0.75000 0.88465 0.11535 1.00000
  Er1 Er 0.50471 0.65559 0.27378 1.00000
  Er2 Er 0.99529 0.72622 0.34441 1.00000
  Er3 Er 0.49529 0.34441 0.72622 1.00000
  Er4 Er 0.00471 0.27378 0.65559 1.00000
  Er5 Er 0.72910 0.06110 0.45794 1.00000
  Er6 Er 0.77090 0.54206 0.93890 1.00000
  Er7 Er 0.27090 0.93890 0.54206 1.00000
  Er8 Er 0.22910 0.45794 0.06110 1.00000
  Er9 Er 0.31774 0.77532 0.94824 1.00000
  Er10 Er 0.18226 0.05176 0.22468 1.00000
  Er11 Er 0.68226 0.22468 0.05176 1.00000
  Er12 Er 0.81774 0.94824 0.77532 1.00000
  Th1 Th 0.12180 0.60900 0.65930 1.00000
  Th2 Th 0.37820 0.34070 0.39100 1.00000
  Th3 Th 0.87820 0.39100 0.34070 1.00000
  Th4 Th 0.62180 0.65930 0.60900 1.00000
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