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Tb2PmTe4

Alexandria ALEX

Alex-ID: agm014739632 · Space group: Imma (#74)

Basic Information

Formula
Tb2PmTe4
Alex-ID
agm014739632
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
479.06
ų
Cell a
8.7619
Å
Cell b
8.7619
Å
Cell c
8.7619
Å
α angle
119.94
°
β angle
119.09
°
γ angle
90.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PmTe4
Tb
4.00 · 28.6%
Pm
2.00 · 14.3%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-1.4388
eV/atom
Corrected total energy
-73.3070
eV
Raw total energy
-73.3070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4157
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_54_spg74

Decomposition

Tb2PmTe4

Computed at

2024-12-23 23:34:55

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: agm014739632).

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 agm014739632
data_agm014739632
_cell_length_a     8.76191
_cell_length_b     8.76191
_cell_length_c     8.76191
_cell_angle_alpha  119.93904
_cell_angle_beta   119.08584
_cell_angle_gamma  90.84814
_cell_volume       479.05923
_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 0.50000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Tb3 Tb 0.50000 0.00000 0.00000 1.00000
  Tb4 Tb 0.50000 0.00000 0.50000 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.24348 0.74800 0.00452 1.00000
  Te2 Te 0.75652 0.76104 0.50452 1.00000
  Te3 Te 0.24348 0.23896 0.49548 1.00000
  Te4 Te 0.75652 0.25200 0.99548 1.00000
  Te5 Te 0.25318 0.75232 0.50086 1.00000
  Te6 Te 0.24853 0.24768 0.00086 1.00000
  Te7 Te 0.75147 0.75232 0.99914 1.00000
  Te8 Te 0.74682 0.24768 0.49914 1.00000
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