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PmEr3(TmSb2)4

Alexandria ALEX

Alex-ID: agm044294683 · Space group: R-3m (#166)

Basic Information

Formula
PmEr3(TmSb2)4
Alex-ID
agm044294683
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
470.16
ų
Cell a
8.7276
Å
Cell b
8.7276
Å
Cell c
8.7276
Å
α angle
60.01
°
β angle
60.01
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmEr3(TmSb2)4
Pm
1.00 · 6.3%
Er
3.00 · 18.8%
Tm
4.00 · 25.0%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-1.0884
eV/atom
Corrected total energy
-86.7193
eV
Raw total energy
-86.7193
eV

Electronic Structure

Indirect band gap
0.0019
eV
Direct band gap
0.0019
eV
DOS at Fermi level
2.8352
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

ErTm3Sb4 Er3TmSb4 PmSb

Computed at

2025-01-21 20:40:13

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: agm044294683).

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 agm044294683
data_agm044294683
_cell_length_a     8.72762
_cell_length_b     8.72762
_cell_length_c     8.72762
_cell_angle_alpha  60.00745
_cell_angle_beta   60.00745
_cell_angle_gamma  60.00745
_cell_volume       470.16001
_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
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Er3 Er 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Tm4 Tm 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.75354 0.24724 0.75354 1.00000
  Sb2 Sb 0.75354 0.75354 0.24724 1.00000
  Sb3 Sb 0.74960 0.74960 0.74960 1.00000
  Sb4 Sb 0.24724 0.75354 0.75354 1.00000
  Sb5 Sb 0.75276 0.24646 0.24646 1.00000
  Sb6 Sb 0.25040 0.25040 0.25040 1.00000
  Sb7 Sb 0.24646 0.24646 0.75276 1.00000
  Sb8 Sb 0.24646 0.75276 0.24646 1.00000
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