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Tb3PmP4

Alexandria ALEX

Alex-ID: agm006027367 · Space group: Cmmm (#65)

Basic Information

Formula
Tb3PmP4
Alex-ID
agm006027367
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
188.49
ų
Cell a
4.0560
Å
Cell b
7.0208
Å
Cell c
7.0208
Å
α angle
70.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3PmP4
P
4.00 · 50.0%
Tb
3.00 · 37.5%
Pm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-1.5963
eV/atom
Corrected total energy
-53.0573
eV
Raw total energy
-53.0573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
0.7496
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

PmP TbP

Computed at

2023-10-20 02:27:18

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: agm006027367).

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 agm006027367
data_agm006027367
_cell_length_a     4.05596
_cell_length_b     7.02076
_cell_length_c     7.02076
_cell_angle_alpha  70.53083
_cell_angle_beta   89.99933
_cell_angle_gamma  89.99935
_cell_volume       188.49087
_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
  P1 P 0.99996 0.75434 0.74575 1.00000
  P2 P 0.49990 0.75220 0.25208 1.00000
  P3 P 0.99996 0.24592 0.25417 1.00000
  P4 P 0.50000 0.24801 0.74789 1.00000
  Tb1 Tb 0.49996 0.00013 0.49996 1.00000
  Tb2 Tb 0.99995 0.00011 0.99999 1.00000
  Tb3 Tb 0.99996 0.50010 0.49998 1.00000
  Pm1 Pm 0.49996 0.50012 0.99996 1.00000
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