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Tb(PmIr)3

Alexandria ALEX

Alex-ID: agm003545429 · Space group: C2/m (#12)

Basic Information

Formula
Tb(PmIr)3
Alex-ID
agm003545429
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.94
ų
Cell a
7.2481
Å
Cell b
7.2481
Å
Cell c
6.8122
Å
α angle
81.60
°
β angle
81.60
°
γ angle
83.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(PmIr)3
Tb
2.00 · 14.3%
Pm
6.00 · 42.9%
Ir
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1243
eV/atom
Formation energy
-0.5748
eV/atom
Corrected total energy
-98.9819
eV
Raw total energy
-98.9819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
7.8837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_344_spg12

Decomposition

Tb4Ir3 Pm5Ir3 TbIr2

Computed at

2022-04-04 03:05:03.567366

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: agm003545429).

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 agm003545429
data_agm003545429
_cell_length_a     7.24809
_cell_length_b     7.24809
_cell_length_c     6.81215
_cell_angle_alpha  81.59600
_cell_angle_beta   81.59600
_cell_angle_gamma  83.95960
_cell_volume       348.94275
_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 0.78265 0.78265 0.95262 1.00000
  Tb2 Tb 0.21735 0.21735 0.04738 1.00000
  Pm1 Pm 0.70106 0.70106 0.49342 1.00000
  Pm2 Pm 0.18993 0.81007 0.50000 1.00000
  Pm3 Pm 0.81007 0.18993 0.50000 1.00000
  Pm4 Pm 0.27327 0.72673 0.00000 1.00000
  Pm5 Pm 0.72673 0.27327 0.00000 1.00000
  Pm6 Pm 0.29894 0.29894 0.50658 1.00000
  Ir1 Ir 0.94670 0.94670 0.21227 1.00000
  Ir2 Ir 0.99757 0.49598 0.75020 1.00000
  Ir3 Ir 0.49598 0.99757 0.75020 1.00000
  Ir4 Ir 0.00243 0.50402 0.24980 1.00000
  Ir5 Ir 0.50402 0.00243 0.24980 1.00000
  Ir6 Ir 0.05330 0.05330 0.78773 1.00000
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