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Tb2Pm6PrMg

Alexandria ALEX

Alex-ID: agm004981007 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Tb2Pm6PrMg
Alex-ID
agm004981007
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
667.59
ų
Cell a
8.9835
Å
Cell b
9.2005
Å
Cell c
9.2005
Å
α angle
118.59
°
β angle
90.61
°
γ angle
90.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm6PrMg
Tb
4.00 · 20.0%
Pm
12.00 · 60.0%
Pr
2.00 · 10.0%
Mg
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1400
eV/atom
Formation energy
0.1139
eV/atom
Corrected total energy
-86.0150
eV
Raw total energy
-86.0150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
27.7189
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D6_695_spg15

Decomposition

PmPrMg2 Tb4Pm3Pr Pm

Computed at

2022-07-27 01:55:56.958818

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: agm004981007).

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 agm004981007
data_agm004981007
_cell_length_a     8.98348
_cell_length_b     9.20051
_cell_length_c     9.20051
_cell_angle_alpha  118.58837
_cell_angle_beta   90.60986
_cell_angle_gamma  90.60986
_cell_volume       667.58731
_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 0.44529 0.78039 0.67483 1.00000
  Tb2 Tb 0.05471 0.32517 0.21961 1.00000
  Tb3 Tb 0.55471 0.21961 0.32517 1.00000
  Tb4 Tb 0.94529 0.67483 0.78039 1.00000
  Pm1 Pm 0.05105 0.12695 0.79378 1.00000
  Pm2 Pm 0.44895 0.20622 0.87305 1.00000
  Pm3 Pm 0.94895 0.87305 0.20622 1.00000
  Pm4 Pm 0.55105 0.79378 0.12695 1.00000
  Pm5 Pm 0.29970 0.03554 0.45934 1.00000
  Pm6 Pm 0.20030 0.54066 0.96446 1.00000
  Pm7 Pm 0.70030 0.96446 0.54066 1.00000
  Pm8 Pm 0.79970 0.45934 0.03554 1.00000
  Pm9 Pm 0.09149 0.73284 0.47559 1.00000
  Pm10 Pm 0.40851 0.52441 0.26716 1.00000
  Pm11 Pm 0.90851 0.26716 0.52441 1.00000
  Pm12 Pm 0.59149 0.47559 0.73284 1.00000
  Pr1 Pr 0.25000 0.96706 0.03294 1.00000
  Pr2 Pr 0.75000 0.03294 0.96706 1.00000
  Mg1 Mg 0.25000 0.43861 0.56139 1.00000
  Mg2 Mg 0.75000 0.56139 0.43861 1.00000
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