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TbPm(ErIn2)2

Alexandria ALEX

Alex-ID: agm022552265 · Space group: C2/m (#12)

Basic Information

Formula
TbPm(ErIn2)2
Alex-ID
agm022552265
Elements
4
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
213.65
ų
Cell a
5.5694
Å
Cell b
5.5694
Å
Cell c
9.9447
Å
α angle
63.52
°
β angle
116.48
°
γ angle
126.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm(ErIn2)2
Tb
1.00 · 12.5%
Pm
1.00 · 12.5%
Er
2.00 · 25.0%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.4459
eV/atom
Corrected total energy
-33.1541
eV
Raw total energy
-33.1541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
5.5273
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D4_22_spg12

Decomposition

TbErIn2 PmErIn2

Computed at

2024-12-19 04:23:36

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: agm022552265).

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 agm022552265
data_agm022552265
_cell_length_a     5.56944
_cell_length_b     5.56944
_cell_length_c     9.94473
_cell_angle_alpha  63.52428
_cell_angle_beta   116.47572
_cell_angle_gamma  126.98480
_cell_volume       213.65080
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.49935 0.50065 0.75103 1.00000
  Er2 Er 0.50065 0.49935 0.24897 1.00000
  In1 In 0.75054 0.24946 0.62786 1.00000
  In2 In 0.25063 0.74937 0.87772 1.00000
  In3 In 0.24946 0.75054 0.37214 1.00000
  In4 In 0.74937 0.25063 0.12228 1.00000
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