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ErTmPPb

Alexandria ALEX

Alex-ID: agm063037564 · Space group: R3m (#160)

Basic Information

Formula
ErTmPPb
Alex-ID
agm063037564
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
102.40
ų
Cell a
3.8874
Å
Cell b
3.8874
Å
Cell c
8.1356
Å
α angle
76.27
°
β angle
103.73
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTmPPb
Er
1.00 · 25.0%
Tm
1.00 · 25.0%
P
1.00 · 25.0%
Pb
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-1.0393
eV/atom
Corrected total energy
-22.3096
eV
Raw total energy
-22.3096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3887
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABCD_109_spg8

Decomposition

ErTm3P4 ErPb2 Er5PPb3 Tm5PPb3

Computed at

2025-04-15 02:27:45

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: agm063037564).

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 agm063037564
data_agm063037564
_cell_length_a     3.88736
_cell_length_b     3.88736
_cell_length_c     8.13563
_cell_angle_alpha  76.26914
_cell_angle_beta   103.73086
_cell_angle_gamma  119.99831
_cell_volume       102.39539
_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
  Er1 Er 0.92619 0.07381 0.77955 1.00000
  Tm1 Tm 0.46284 0.53716 0.38524 1.00000
  P1 P 0.19408 0.80592 0.58111 1.00000
  Pb1 Pb 0.69479 0.30521 0.08337 1.00000
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