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Tb2Pm2Mn3

Alexandria ALEX

Alex-ID: agm011759367 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pm2Mn3
Alex-ID
agm011759367
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
172.32
ų
Cell a
8.5101
Å
Cell b
8.5101
Å
Cell c
5.9727
Å
α angle
84.04
°
β angle
84.04
°
γ angle
23.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm2Mn3
Tb
2.00 · 28.6%
Pm
2.00 · 28.6%
Mn
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2932
eV/atom
Formation energy
0.2902
eV/atom
Corrected total energy
-44.2430
eV
Raw total energy
-44.2430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
7.6946
Total magnetisation
2.9291
μB

Additional Information

Prototype ID

A2B2C3_29_spg12

Decomposition

Tb5Pm3 Pm Mn

Computed at

2024-06-24 11:46:24.437406

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: agm011759367).

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 agm011759367
data_agm011759367
_cell_length_a     8.51015
_cell_length_b     8.51015
_cell_length_c     5.97274
_cell_angle_alpha  84.04236
_cell_angle_beta   84.04236
_cell_angle_gamma  23.61754
_cell_volume       172.31992
_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 0.59006 0.59006 0.14346 1.00000
  Tb2 Tb 0.40994 0.40994 0.85654 1.00000
  Pm1 Pm 0.83611 0.83611 0.36836 1.00000
  Pm2 Pm 0.16389 0.16389 0.63164 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.76195 0.76195 0.89983 1.00000
  Mn3 Mn 0.23805 0.23805 0.10017 1.00000
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