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TbPm9Gd2

Alexandria ALEX

Alex-ID: agm101520293 · Space group: P6/mmm (#191)

Basic Information

Formula
TbPm9Gd2
Alex-ID
agm101520293
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
405.20
ų
Cell a
11.4711
Å
Cell b
11.4711
Å
Cell c
3.5545
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm9Gd2
Tb
1.00 · 8.3%
Pm
9.00 · 75.0%
Gd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0430
eV/atom
Formation energy
0.0421
eV/atom
Corrected total energy
-75.0444
eV
Raw total energy
-75.0444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
16.2131
Total magnetisation
13.9403
μB

Additional Information

Prototype ID

AB2C9_102_spg65

Decomposition

Gd Tb5Pm3 Pm

Computed at

2025-05-20 13:48:50

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: agm101520293).

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 agm101520293
data_agm101520293
_cell_length_a     11.47112
_cell_length_b     11.47112
_cell_length_c     3.55448
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.96552
_cell_volume       405.19990
_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
  Pm1 Pm 0.67350 0.32650 0.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.67396 0.84777 0.00000 1.00000
  Pm5 Pm 0.32650 0.67350 0.00000 1.00000
  Pm6 Pm 0.84777 0.67396 0.00000 1.00000
  Pm7 Pm 0.32604 0.15223 0.00000 1.00000
  Pm8 Pm 0.00000 0.50000 0.50000 1.00000
  Pm9 Pm 0.15223 0.32604 0.00000 1.00000
  Gd1 Gd 0.83316 0.16684 0.50000 1.00000
  Gd2 Gd 0.16684 0.83316 0.50000 1.00000
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