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Tb7PrMg4

Alexandria ALEX

Alex-ID: agm003668855 · Space group: C2/m (#12)

Basic Information

Formula
Tb7PrMg4
Alex-ID
agm003668855
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
372.47
ų
Cell a
5.7558
Å
Cell b
9.8987
Å
Cell c
7.4226
Å
α angle
80.85
°
β angle
67.19
°
γ angle
73.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7PrMg4
Tb
7.00 · 58.3%
Pr
1.00 · 8.3%
Mg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2826
eV/atom
Formation energy
0.2161
eV/atom
Corrected total energy
-40.9954
eV
Raw total energy
-40.9954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0221
eV
DOS at Fermi level
14.8146
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

TbPr2Mg3 Tb2Mg Tb

Computed at

2022-04-20 11:02:43.492403

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: agm003668855).

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 agm003668855
data_agm003668855
_cell_length_a     5.75584
_cell_length_b     9.89871
_cell_length_c     7.42259
_cell_angle_alpha  80.85048
_cell_angle_beta   67.18703
_cell_angle_gamma  73.09794
_cell_volume       372.47015
_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 0.78060 0.87926 0.55954 1.00000
  Tb2 Tb 0.21940 0.12074 0.44046 1.00000
  Tb3 Tb 0.05689 0.61787 0.26834 1.00000
  Tb4 Tb 0.94311 0.38213 0.73166 1.00000
  Tb5 Tb 0.32595 0.61224 0.73586 1.00000
  Tb6 Tb 0.50000 0.00000 0.00000 1.00000
  Tb7 Tb 0.67405 0.38776 0.26414 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.56536 0.21687 0.65242 1.00000
  Mg2 Mg 0.43464 0.78313 0.34758 1.00000
  Mg3 Mg 0.68648 0.66558 0.96147 1.00000
  Mg4 Mg 0.31352 0.33442 0.03853 1.00000
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