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TbPm2DyIn2

Alexandria ALEX

Alex-ID: agm047815063 · Space group: Pmc2_1 (#26)

Basic Information

Formula
TbPm2DyIn2
Alex-ID
agm047815063
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
356.15
ų
Cell a
5.2580
Å
Cell b
6.7903
Å
Cell c
9.9753
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm2DyIn2
Tb
2.00 · 16.7%
Pm
4.00 · 33.3%
Dy
2.00 · 16.7%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-0.3438
eV/atom
Corrected total energy
-52.6786
eV
Raw total energy
-52.6786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
11.8516
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D2_30_spg26

Decomposition

Pm5In3 TbPm5In2 Dy2In Tb2In

Computed at

2024-12-28 01:42:51

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: agm047815063).

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 agm047815063
data_agm047815063
_cell_length_a     5.25803
_cell_length_b     6.79027
_cell_length_c     9.97525
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       356.15083
_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 0.02683 0.53800 1.00000
  Tb2 Tb 0.50000 0.52683 0.46200 1.00000
  Pm1 Pm 0.00000 0.95829 0.96178 1.00000
  Pm2 Pm 0.50000 0.68128 0.81911 1.00000
  Pm3 Pm 0.00000 0.45829 0.03822 1.00000
  Pm4 Pm 0.50000 0.18128 0.18089 1.00000
  Dy1 Dy 0.00000 0.80363 0.32192 1.00000
  Dy2 Dy 0.00000 0.30363 0.67808 1.00000
  In1 In 0.50000 0.70438 0.14933 1.00000
  In2 In 0.00000 0.78006 0.63759 1.00000
  In3 In 0.50000 0.20438 0.85067 1.00000
  In4 In 0.00000 0.28006 0.36241 1.00000
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