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Tb5Pm5Mg2

Alexandria ALEX

Alex-ID: agm005652911 · Space group: C2/m (#12)

Basic Information

Formula
Tb5Pm5Mg2
Alex-ID
agm005652911
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.57
ų
Cell a
5.0482
Å
Cell b
10.5648
Å
Cell c
7.9728
Å
α angle
72.38
°
β angle
71.54
°
γ angle
76.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Pm5Mg2
Tb
5.00 · 41.7%
Pm
5.00 · 41.7%
Mg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0514
eV/atom
Formation energy
0.0123
eV/atom
Corrected total energy
-49.9563
eV
Raw total energy
-49.9562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
16.1612
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

PmMg Tb5Pm3

Computed at

2023-06-19 02:57:10.075597

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: agm005652911).

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 agm005652911
data_agm005652911
_cell_length_a     5.04815
_cell_length_b     10.56478
_cell_length_c     7.97280
_cell_angle_alpha  72.38112
_cell_angle_beta   71.54343
_cell_angle_gamma  76.17754
_cell_volume       379.57380
_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 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.41424 0.25763 0.91388 1.00000
  Tb3 Tb 0.33360 0.99765 0.33514 1.00000
  Tb4 Tb 0.66640 0.00235 0.66486 1.00000
  Tb5 Tb 0.58576 0.74237 0.08612 1.00000
  Pm1 Pm 0.91928 0.74499 0.41645 1.00000
  Pm2 Pm 0.25137 0.74224 0.75502 1.00000
  Pm3 Pm 0.74863 0.25776 0.24498 1.00000
  Pm4 Pm 0.08072 0.25501 0.58355 1.00000
  Pm5 Pm 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.83173 0.49927 0.83727 1.00000
  Mg2 Mg 0.16827 0.50073 0.16273 1.00000
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