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TbPm5Mg6

Alexandria ALEX

Alex-ID: agm006114541 · Space group: Cmmm (#65)

Basic Information

Formula
TbPm5Mg6
Alex-ID
agm006114541
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
343.33
ų
Cell a
5.4474
Å
Cell b
7.7092
Å
Cell c
8.6173
Å
α angle
90.00
°
β angle
71.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm5Mg6
Mg
6.00 · 50.0%
Tb
1.00 · 8.3%
Pm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.1045
eV/atom
Corrected total energy
-39.2067
eV
Raw total energy
-39.2067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
13.9000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

TbPm5Mg6

Computed at

2023-08-31 19:57:49.477145

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: agm006114541).

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 agm006114541
data_agm006114541
_cell_length_a     5.44742
_cell_length_b     7.70918
_cell_length_c     8.61733
_cell_angle_alpha  90.00011
_cell_angle_beta   71.57436
_cell_angle_gamma  90.00034
_cell_volume       343.33349
_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
  Mg1 Mg 0.83445 0.75316 0.33107 1.00000
  Mg2 Mg 0.83448 0.24684 0.33107 1.00000
  Mg3 Mg 0.49998 0.24881 1.00000 1.00000
  Mg4 Mg 0.50002 0.75119 0.00000 1.00000
  Mg5 Mg 0.16552 0.75316 0.66893 1.00000
  Mg6 Mg 0.16555 0.24684 0.66893 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.66778 0.50000 0.66444 1.00000
  Pm2 Pm 0.33445 0.00000 0.33110 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 0.66555 0.00000 0.66890 1.00000
  Pm5 Pm 0.33222 0.50000 0.33556 1.00000
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