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Tb(Pm6Tm)2

Alexandria ALEX

Alex-ID: agm005809174 · Space group: C2/m (#12)

Basic Information

Formula
Tb(Pm6Tm)2
Alex-ID
agm005809174
Elements
3
Sites
30
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,014.88
ų
Cell a
6.7679
Å
Cell b
6.7679
Å
Cell c
25.1133
Å
α angle
95.10
°
β angle
95.10
°
γ angle
116.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Pm6Tm)2
Tb
2.00 · 6.7%
Pm
24.00 · 80.0%
Tm
4.00 · 13.3%

Energy & Stability

Energy above hull
0.1067
eV/atom
Formation energy
0.1044
eV/atom
Corrected total energy
-138.0327
eV
Raw total energy
-138.0327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
37.4545
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C12_92_spg12

Decomposition

PmTm2 Tb5Pm3 Pm

Computed at

2023-07-20 12:13:49.733802

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: agm005809174).

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 agm005809174
data_agm005809174
_cell_length_a     6.76794
_cell_length_b     6.76794
_cell_length_c     25.11332
_cell_angle_alpha  95.09859
_cell_angle_beta   95.09859
_cell_angle_gamma  116.47725
_cell_volume       1014.88031
_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 0.50920 0.00920 0.01639 1.00000
  Tb2 Tb 0.99080 0.49080 0.98361 1.00000
  Pm1 Pm 0.57652 0.64357 0.79996 1.00000
  Pm2 Pm 0.14357 0.07652 0.79996 1.00000
  Pm3 Pm 0.87808 0.93719 0.92971 1.00000
  Pm4 Pm 0.27344 0.77344 0.88089 1.00000
  Pm5 Pm 0.99843 0.03383 0.32716 1.00000
  Pm6 Pm 0.22656 0.72656 0.11911 1.00000
  Pm7 Pm 0.69450 0.19450 0.57533 1.00000
  Pm8 Pm 0.53383 0.49843 0.32716 1.00000
  Pm9 Pm 0.43719 0.37808 0.92971 1.00000
  Pm10 Pm 0.62192 0.56281 0.07029 1.00000
  Pm11 Pm 0.17967 0.14583 0.55629 1.00000
  Pm12 Pm 0.80550 0.30550 0.42467 1.00000
  Pm13 Pm 0.96617 0.00157 0.67284 1.00000
  Pm14 Pm 0.32033 0.35417 0.44371 1.00000
  Pm15 Pm 0.06281 0.12192 0.07029 1.00000
  Pm16 Pm 0.85417 0.82033 0.44371 1.00000
  Pm17 Pm 0.64583 0.67967 0.55629 1.00000
  Pm18 Pm 0.92348 0.85643 0.20004 1.00000
  Pm19 Pm 0.16072 0.66072 0.57850 1.00000
  Pm20 Pm 0.50157 0.46617 0.67284 1.00000
  Pm21 Pm 0.76747 0.26747 0.83632 1.00000
  Pm22 Pm 0.35643 0.42348 0.20004 1.00000
  Pm23 Pm 0.33928 0.83928 0.42150 1.00000
  Pm24 Pm 0.73253 0.23253 0.16368 1.00000
  Tm1 Tm 0.47256 0.97256 0.27351 1.00000
  Tm2 Tm 0.00744 0.50744 0.29340 1.00000
  Tm3 Tm 0.02744 0.52744 0.72649 1.00000
  Tm4 Tm 0.49256 0.99256 0.70660 1.00000
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