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Pm5(Er6Tl)2

Alexandria ALEX

Alex-ID: agm003371503 · Space group: C2/m (#12)

Basic Information

Formula
Pm5(Er6Tl)2
Alex-ID
agm003371503
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
595.62
ų
Cell a
9.3357
Å
Cell b
12.0528
Å
Cell c
8.3000
Å
α angle
131.74
°
β angle
90.00
°
γ angle
112.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(Er6Tl)2
Pm
5.00 · 26.3%
Er
12.00 · 63.2%
Tl
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1088
eV/atom
Formation energy
0.0169
eV/atom
Corrected total energy
-82.9191
eV
Raw total energy
-82.9191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.1134
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

PmEr8 Pm3Er2Tl3 Pm2Er7

Computed at

2022-03-12 00:22:44.683224

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: agm003371503).

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 agm003371503
data_agm003371503
_cell_length_a     9.33566
_cell_length_b     12.05277
_cell_length_c     8.30002
_cell_angle_alpha  131.74261
_cell_angle_beta   90.00000
_cell_angle_gamma  112.78553
_cell_volume       595.62194
_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 0.30706 0.61411 0.62204 1.00000
  Pm2 Pm 0.23442 0.46884 0.89014 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.76558 0.53116 0.10986 1.00000
  Pm5 Pm 0.69294 0.38589 0.37796 1.00000
  Er1 Er 0.08095 0.16189 0.28067 1.00000
  Er2 Er 0.03704 0.70731 0.94398 1.00000
  Er3 Er 0.67027 0.70731 0.94398 1.00000
  Er4 Er 0.17995 0.74702 0.41071 1.00000
  Er5 Er 0.56707 0.74702 0.41071 1.00000
  Er6 Er 0.55265 0.10530 0.78211 1.00000
  Er7 Er 0.44735 0.89470 0.21789 1.00000
  Er8 Er 0.82005 0.25298 0.58929 1.00000
  Er9 Er 0.43293 0.25298 0.58929 1.00000
  Er10 Er 0.96296 0.29269 0.05602 1.00000
  Er11 Er 0.32973 0.29269 0.05602 1.00000
  Er12 Er 0.91905 0.83811 0.71933 1.00000
  Tl1 Tl 0.68515 1.00000 1.00000 1.00000
  Tl2 Tl 0.31485 0.00000 0.00000 1.00000
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