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Tb2PmCu4

Alexandria ALEX

Alex-ID: agm014754194 · Space group: Immm (#71)

Basic Information

Formula
Tb2PmCu4
Alex-ID
agm014754194
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
146.80
ų
Cell a
9.7054
Å
Cell b
9.7054
Å
Cell c
9.7054
Å
α angle
158.00
°
β angle
154.59
°
γ angle
33.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PmCu4
Tb
2.00 · 28.6%
Pm
1.00 · 14.3%
Cu
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.1935
eV/atom
Corrected total energy
-32.0095
eV
Raw total energy
-32.0095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0660
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1037_spg121

Decomposition

TbCu2 PmCu TbCu

Computed at

2025-05-02 01:27:30

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: agm014754194).

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 agm014754194
data_agm014754194
_cell_length_a     9.70545
_cell_length_b     9.70545
_cell_length_c     9.70545
_cell_angle_alpha  158.00125
_cell_angle_beta   154.58973
_cell_angle_gamma  33.85497
_cell_volume       146.80359
_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 0.81501 0.31501 0.50000 1.00000
  Tb2 Tb 0.18499 0.68499 0.50000 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.64063 0.14063 0.50000 1.00000
  Cu2 Cu 0.35937 0.85937 0.50000 1.00000
  Cu3 Cu 0.06606 0.06606 0.00000 1.00000
  Cu4 Cu 0.93394 0.93394 0.00000 1.00000
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