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HEAS Data Platform · Materials Science Database

Er3Tm3Pb4

Alexandria ALEX

Alex-ID: agm005688784 · Space group: Amm2 (#38)

Basic Information

Formula
Er3Tm3Pb4
Alex-ID
agm005688784
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
286.75
ų
Cell a
4.3212
Å
Cell b
8.1462
Å
Cell c
8.1462
Å
α angle
90.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Tm3Pb4
Er
3.00 · 30.0%
Tm
3.00 · 30.0%
Pb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0911
eV/atom
Formation energy
-0.4155
eV/atom
Corrected total energy
-46.0912
eV
Raw total energy
-46.0912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
9.0604
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

Er5Tm5Pb6 Er3Tm2Pb3 Er2Tm3Pb4

Computed at

2023-06-29 08:26:21.510102

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: agm005688784).

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 agm005688784
data_agm005688784
_cell_length_a     4.32117
_cell_length_b     8.14617
_cell_length_c     8.14617
_cell_angle_alpha  90.01009
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       286.75324
_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 0.50000 0.83556 0.16444 1.00000
  Er2 Er 0.50000 0.33521 0.33561 1.00000
  Er3 Er 0.50000 0.66439 0.66479 1.00000
  Tm1 Tm 0.00000 0.50012 0.99993 1.00000
  Tm2 Tm 0.00000 0.00007 0.49988 1.00000
  Tm3 Tm 0.50000 0.16463 0.83537 1.00000
  Pb1 Pb 0.00000 0.63990 0.36010 1.00000
  Pb2 Pb 0.00000 0.35944 0.64056 1.00000
  Pb3 Pb 0.00000 0.86058 0.85991 1.00000
  Pb4 Pb 0.00000 0.14009 0.13942 1.00000
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