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Tb4Er3TmP8

Alexandria ALEX

Alex-ID: agm045324249 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb4Er3TmP8
Alex-ID
agm045324249
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
360.74
ų
Cell a
7.9904
Å
Cell b
7.9904
Å
Cell c
7.9904
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Er3TmP8
Tb
4.00 · 25.0%
Er
3.00 · 18.8%
Tm
1.00 · 6.3%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-1.6101
eV/atom
Corrected total energy
-105.7303
eV
Raw total energy
-105.7303
eV

Electronic Structure

Indirect band gap
0.0022
eV
Direct band gap
0.0022
eV
DOS at Fermi level
2.4073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

ErTmP2 Tb3ErP4 Er3TmP4

Computed at

2025-01-21 18:50:39

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: agm045324249).

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 agm045324249
data_agm045324249
_cell_length_a     7.99040
_cell_length_b     7.99040
_cell_length_c     7.99040
_cell_angle_alpha  59.99982
_cell_angle_beta   59.99982
_cell_angle_gamma  59.99982
_cell_volume       360.73572
_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 0.50000 1.00000
  Tb3 Tb 0.50000 0.00000 0.00000 1.00000
  Tb4 Tb 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  P1 P 0.75167 0.25084 0.75167 1.00000
  P2 P 0.25084 0.75167 0.75167 1.00000
  P3 P 0.74879 0.74879 0.74879 1.00000
  P4 P 0.75167 0.75167 0.25084 1.00000
  P5 P 0.24833 0.24833 0.74916 1.00000
  P6 P 0.25121 0.25121 0.25121 1.00000
  P7 P 0.74916 0.24833 0.24833 1.00000
  P8 P 0.24833 0.74916 0.24833 1.00000
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