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ErTl2NiF6

Alexandria ALEX

Alex-ID: agm004937726 · Space group: I4/mmm (#139)

Basic Information

Formula
ErTl2NiF6
Alex-ID
agm004937726
Elements
4
Sites
20
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
358.79
ų
Cell a
5.9563
Å
Cell b
5.9569
Å
Cell c
10.1121
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTl2NiF6
Er
2.00 · 10.0%
Tl
4.00 · 20.0%
Ni
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2132
eV/atom
Formation energy
-2.7244
eV/atom
Corrected total energy
-101.6939
eV
Raw total energy
-97.3659
eV

Electronic Structure

Indirect band gap
0.5892
eV
Direct band gap
0.6330
eV
DOS at Fermi level
-0.1398
Total magnetisation
1.9998
μB

Additional Information

Prototype ID

ABC2D6_260_spg225

Decomposition

ErTl2F5 Tl2NiF4 Er2TlF7 Ni

Computed at

2022-07-23 06:07:54.333263

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: agm004937726).

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 agm004937726
data_agm004937726
_cell_length_a     5.95630
_cell_length_b     5.95691
_cell_length_c     10.11212
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       358.78965
_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 0.00000 0.74736 0.50000 1.00000
  Er2 Er 0.50000 0.25264 0.00000 1.00000
  Tl1 Tl 0.50000 0.75005 0.24994 1.00000
  Tl2 Tl 0.00000 0.24995 0.74994 1.00000
  Tl3 Tl 0.50000 0.75005 0.75006 1.00000
  Tl4 Tl 0.00000 0.24995 0.25006 1.00000
  Ni1 Ni 0.50000 0.24702 0.50000 1.00000
  Ni2 Ni 0.00000 0.75298 0.00000 1.00000
  F1 F 0.50000 0.25393 0.21350 1.00000
  F2 F 0.50000 0.25393 0.78650 1.00000
  F3 F 0.00000 0.74607 0.28650 1.00000
  F4 F 0.00000 0.74607 0.71350 1.00000
  F5 F 0.25542 0.00268 0.50000 1.00000
  F6 F 0.74458 0.00268 0.50000 1.00000
  F7 F 0.25546 0.49197 0.50000 1.00000
  F8 F 0.74454 0.49197 0.50000 1.00000
  F9 F 0.75546 0.50803 0.00000 1.00000
  F10 F 0.24454 0.50803 0.00000 1.00000
  F11 F 0.24458 0.99732 0.00000 1.00000
  F12 F 0.75542 0.99732 0.00000 1.00000
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