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Tb5(Pm6Er)2

Alexandria ALEX

Alex-ID: agm005650488 · Space group: C2/m (#12)

Basic Information

Formula
Tb5(Pm6Er)2
Alex-ID
agm005650488
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
646.25
ų
Cell a
10.4845
Å
Cell b
9.3171
Å
Cell c
8.0127
Å
α angle
87.60
°
β angle
90.00
°
γ angle
124.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(Pm6Er)2
Tb
5.00 · 26.3%
Pm
12.00 · 63.2%
Er
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1340
eV/atom
Formation energy
0.1303
eV/atom
Corrected total energy
-86.8194
eV
Raw total energy
-86.8194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.4313
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_32_spg12

Decomposition

PmEr2 Tb5Pm3 Pm

Computed at

2023-06-27 19:20:32.225665

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: agm005650488).

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 agm005650488
data_agm005650488
_cell_length_a     10.48453
_cell_length_b     9.31710
_cell_length_c     8.01274
_cell_angle_alpha  87.60000
_cell_angle_beta   90.00000
_cell_angle_gamma  124.23924
_cell_volume       646.24669
_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 0.24329 0.48657 0.51454 1.00000
  Tb2 Tb 0.34589 0.69178 0.08872 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Tb4 Tb 0.65411 0.30822 0.91128 1.00000
  Tb5 Tb 0.75671 0.51343 0.48546 1.00000
  Pm1 Pm 0.86236 0.72472 0.11000 1.00000
  Pm2 Pm 0.04047 0.62354 0.79361 1.00000
  Pm3 Pm 0.58308 0.62354 0.79361 1.00000
  Pm4 Pm 0.16778 0.78781 0.38690 1.00000
  Pm5 Pm 0.62003 0.78781 0.38690 1.00000
  Pm6 Pm 0.44750 0.89500 0.70987 1.00000
  Pm7 Pm 0.55250 0.10500 0.29013 1.00000
  Pm8 Pm 0.83222 0.21219 0.61310 1.00000
  Pm9 Pm 0.37997 0.21219 0.61310 1.00000
  Pm10 Pm 0.95953 0.37646 0.20639 1.00000
  Pm11 Pm 0.41692 0.37646 0.20639 1.00000
  Pm12 Pm 0.13764 0.27528 0.89000 1.00000
  Er1 Er 0.73820 0.00000 0.00000 1.00000
  Er2 Er 0.26180 0.00000 0.00000 1.00000
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