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PmEr12Th7

Alexandria ALEX

Alex-ID: agm003704643 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
PmEr12Th7
Alex-ID
agm003704643
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
650.03
ų
Cell a
8.6785
Å
Cell b
8.6785
Å
Cell c
8.6785
Å
α angle
86.46
°
β angle
86.46
°
γ angle
86.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmEr12Th7
Pm
1.00 · 5.0%
Er
12.00 · 60.0%
Th
7.00 · 35.0%

Energy & Stability

Energy above hull
0.2885
eV/atom
Formation energy
0.2732
eV/atom
Corrected total energy
-105.9977
eV
Raw total energy
-105.9977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.7084
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB7C12_23_spg148

Decomposition

Er2Th Pm Th

Computed at

2022-04-13 22:48:31.822072

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: agm003704643).

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 agm003704643
data_agm003704643
_cell_length_a     8.67848
_cell_length_b     8.67848
_cell_length_c     8.67848
_cell_angle_alpha  86.45806
_cell_angle_beta   86.45806
_cell_angle_gamma  86.45806
_cell_volume       650.02979
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.85680 0.25986 0.72254 1.00000
  Er2 Er 0.74014 0.27746 0.14320 1.00000
  Er3 Er 0.62295 0.13272 0.49635 1.00000
  Er4 Er 0.86728 0.50365 0.37705 1.00000
  Er5 Er 0.27746 0.14320 0.74014 1.00000
  Er6 Er 0.50365 0.37705 0.86728 1.00000
  Er7 Er 0.49635 0.62295 0.13272 1.00000
  Er8 Er 0.72254 0.85680 0.25986 1.00000
  Er9 Er 0.13272 0.49635 0.62295 1.00000
  Er10 Er 0.37705 0.86728 0.50365 1.00000
  Er11 Er 0.25986 0.72254 0.85680 1.00000
  Er12 Er 0.14320 0.74014 0.27746 1.00000
  Th1 Th 0.84463 0.60623 0.92107 1.00000
  Th2 Th 0.39377 0.07893 0.15537 1.00000
  Th3 Th 0.07893 0.15537 0.39377 1.00000
  Th4 Th 0.50000 0.50000 0.50000 1.00000
  Th5 Th 0.92107 0.84463 0.60623 1.00000
  Th6 Th 0.60623 0.92107 0.84463 1.00000
  Th7 Th 0.15537 0.39377 0.07893 1.00000
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