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Tb2PmErTl4

Alexandria ALEX

Alex-ID: agm044990939 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb2PmErTl4
Alex-ID
agm044990939
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
443.88
ų
Cell a
7.6407
Å
Cell b
7.6204
Å
Cell c
7.6235
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PmErTl4
Tb
4.00 · 25.0%
Pm
2.00 · 12.5%
Er
2.00 · 12.5%
Tl
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-0.3527
eV/atom
Corrected total energy
-61.7291
eV
Raw total energy
-61.7291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
12.2521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

Tb3PmTl4 Pm3Tl5 Tb2ErTl3 Pm2Er3Tl4

Computed at

2025-04-01 15:19:26

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: agm044990939).

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 agm044990939
data_agm044990939
_cell_length_a     7.64074
_cell_length_b     7.62041
_cell_length_c     7.62353
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       443.88382
_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 0.00000 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Tb3 Tb 0.50000 0.00000 0.00000 1.00000
  Tb4 Tb 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.00000 0.50000 0.00000 1.00000
  Pm2 Pm 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.74606 0.74792 0.74798 1.00000
  Tl2 Tl 0.25394 0.74792 0.74798 1.00000
  Tl3 Tl 0.74606 0.25208 0.25202 1.00000
  Tl4 Tl 0.25394 0.25208 0.25202 1.00000
  Tl5 Tl 0.74606 0.25208 0.74798 1.00000
  Tl6 Tl 0.74606 0.74792 0.25202 1.00000
  Tl7 Tl 0.25394 0.25208 0.74798 1.00000
  Tl8 Tl 0.25394 0.74792 0.25202 1.00000
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