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TbPm7Er4

Alexandria ALEX

Alex-ID: agm006067115 · Space group: P-1 (#2)

Basic Information

Formula
TbPm7Er4
Alex-ID
agm006067115
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
395.20
ų
Cell a
7.2452
Å
Cell b
6.2822
Å
Cell c
11.4985
Å
α angle
79.54
°
β angle
50.96
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm7Er4
Tb
1.00 · 8.3%
Pm
7.00 · 58.3%
Er
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
0.0021
eV/atom
Corrected total energy
-56.1123
eV
Raw total energy
-56.1123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
15.0119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_181_spg2

Decomposition

PmEr2 Tb5Pm3 Pm

Computed at

2023-08-14 13:04:46.885899

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: agm006067115).

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 agm006067115
data_agm006067115
_cell_length_a     7.24522
_cell_length_b     6.28222
_cell_length_c     11.49851
_cell_angle_alpha  79.53597
_cell_angle_beta   50.96083
_cell_angle_gamma  90.02730
_cell_volume       395.20070
_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
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.74577 0.50114 0.00154 1.00000
  Pm2 Pm 0.25423 0.49886 0.99846 1.00000
  Pm3 Pm 0.08394 0.28000 0.66501 1.00000
  Pm4 Pm 0.91606 0.72000 0.33499 1.00000
  Pm5 Pm 0.33447 0.77829 0.66539 1.00000
  Pm6 Pm 0.50000 0.00000 0.00000 1.00000
  Pm7 Pm 0.66553 0.22171 0.33461 1.00000
  Er1 Er 0.41373 0.72231 0.33345 1.00000
  Er2 Er 0.58627 0.27769 0.66655 1.00000
  Er3 Er 0.83546 0.78020 0.66443 1.00000
  Er4 Er 0.16454 0.21980 0.33557 1.00000
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