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Pm7Er12Tl

Alexandria ALEX

Alex-ID: agm005807906 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Pm7Er12Tl
Alex-ID
agm005807906
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
645.05
ų
Cell a
8.7718
Å
Cell b
8.9042
Å
Cell c
9.4032
Å
α angle
64.40
°
β angle
84.27
°
γ angle
98.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7Er12Tl
Pm
7.00 · 35.0%
Er
12.00 · 60.0%
Tl
1.00 · 5.0%

Energy & Stability

Energy above hull
0.1134
eV/atom
Formation energy
0.0665
eV/atom
Corrected total energy
-89.0451
eV
Raw total energy
-89.0451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
26.7367
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB7C12_99_spg2

Decomposition

Pm3Er2Tl3 PmEr2 Pm2Tl

Computed at

2023-07-21 10:31:21.751223

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: agm005807906).

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 agm005807906
data_agm005807906
_cell_length_a     8.77177
_cell_length_b     8.90424
_cell_length_c     9.40317
_cell_angle_alpha  64.39951
_cell_angle_beta   84.26576
_cell_angle_gamma  98.08582
_cell_volume       645.05022
_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 0.91324 0.83626 0.77141 1.00000
  Pm2 Pm 0.33084 0.90250 0.13469 1.00000
  Pm3 Pm 0.19903 0.78843 0.51572 1.00000
  Pm4 Pm 0.50000 0.50000 0.50000 1.00000
  Pm5 Pm 0.80097 0.21157 0.48428 1.00000
  Pm6 Pm 0.66916 0.09750 0.86531 1.00000
  Pm7 Pm 0.08676 0.16374 0.22859 1.00000
  Er1 Er 0.09382 0.37227 0.75908 1.00000
  Er2 Er 0.80836 0.37876 0.04353 1.00000
  Er3 Er 0.46708 0.19073 0.32285 1.00000
  Er4 Er 0.80172 0.55959 0.62906 1.00000
  Er5 Er 0.28925 0.07769 0.71437 1.00000
  Er6 Er 0.43888 0.36443 0.92041 1.00000
  Er7 Er 0.56112 0.63557 0.07959 1.00000
  Er8 Er 0.71075 0.92231 0.28563 1.00000
  Er9 Er 0.19828 0.44041 0.37094 1.00000
  Er10 Er 0.53292 0.80927 0.67715 1.00000
  Er11 Er 0.19164 0.62124 0.95647 1.00000
  Er12 Er 0.90618 0.62773 0.24092 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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