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HEAS Data Platform · Materials Science Database

Er3TmTl4

Alexandria ALEX

Alex-ID: agm003550752 · Space group: Pmna (#53)

Alexandria Database API

Basic Information

Formula
Er3TmTl4
Alex-ID
agm003550752
Elements
3
Sites
16
Space group
Pmna (#53)
Crystal system
orthorhombic
Volume
437.02
ų
Cell a
6.5734
Å
Cell b
6.6563
Å
Cell c
9.9880
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3TmTl4
Er
6.00 · 37.5%
Tm
2.00 · 12.5%
Tl
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1169
eV/atom
Formation energy
-0.1946
eV/atom
Corrected total energy
-58.3643
eV
Raw total energy
-58.3643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
13.6312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_360_spg31

Decomposition

Er2TmTl3 ErTl

Computed at

2022-03-22 12:40:02.809764

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: agm003550752).

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 agm003550752
data_agm003550752
_cell_length_a     6.57342
_cell_length_b     6.65632
_cell_length_c     9.98797
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       437.02135
_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 0.81409 0.99987 0.00000 1.00000
  Er2 Er 0.06449 0.74947 0.24979 1.00000
  Er3 Er 0.56449 0.25053 0.25021 1.00000
  Er4 Er 0.31409 0.00013 0.50000 1.00000
  Er5 Er 0.56449 0.25053 0.74979 1.00000
  Er6 Er 0.06449 0.74947 0.75021 1.00000
  Tm1 Tm 0.81445 0.49974 0.00000 1.00000
  Tm2 Tm 0.31445 0.50026 0.50000 1.00000
  Tl1 Tl 0.31434 0.00012 0.00000 1.00000
  Tl2 Tl 0.31457 0.49996 0.00000 1.00000
  Tl3 Tl 0.06442 0.24995 0.24993 1.00000
  Tl4 Tl 0.56442 0.75005 0.25007 1.00000
  Tl5 Tl 0.81457 0.50004 0.50000 1.00000
  Tl6 Tl 0.81434 0.99988 0.50000 1.00000
  Tl7 Tl 0.56442 0.75005 0.74993 1.00000
  Tl8 Tl 0.06442 0.24995 0.75007 1.00000
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