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Pm2Er8Tl

Alexandria ALEX

Alex-ID: agm005975367 · Space group: P-1 (#2)

Basic Information

Formula
Pm2Er8Tl
Alex-ID
agm005975367
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
334.46
ų
Cell a
6.0790
Å
Cell b
6.0758
Å
Cell c
9.2462
Å
α angle
96.38
°
β angle
90.20
°
γ angle
99.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Er8Tl
Pm
2.00 · 18.2%
Er
8.00 · 72.7%
Tl
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0660
eV/atom
Formation energy
-0.0130
eV/atom
Corrected total energy
-48.5138
eV
Raw total energy
-48.5137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6116
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C8_1207_spg2

Decomposition

PmEr8 Pm3Er2Tl3 Pm2Er7

Computed at

2023-09-29 11:54:16

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: agm005975367).

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 agm005975367
data_agm005975367
_cell_length_a     6.07895
_cell_length_b     6.07579
_cell_length_c     9.24619
_cell_angle_alpha  96.38238
_cell_angle_beta   90.20059
_cell_angle_gamma  99.69170
_cell_volume       334.45653
_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 0.77880 0.63517 0.54064 1.00000
  Pm2 Pm 0.22120 0.36483 0.45936 1.00000
  Er1 Er 0.40539 0.45263 0.82528 1.00000
  Er2 Er 0.67983 0.08733 0.35772 1.00000
  Er3 Er 0.86007 0.19069 0.73067 1.00000
  Er4 Er 0.96212 0.73293 0.91090 1.00000
  Er5 Er 0.13993 0.80931 0.26933 1.00000
  Er6 Er 0.32017 0.91267 0.64228 1.00000
  Er7 Er 0.59461 0.54737 0.17472 1.00000
  Er8 Er 0.03788 0.26707 0.08910 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
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