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HEAS Data Platform · Materials Science Database

Er12Tl5Ni2

Alexandria ALEX

Alex-ID: agm003370494 · Space group: C2/m (#12)

Basic Information

Formula
Er12Tl5Ni2
Alex-ID
agm003370494
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
576.40
ų
Cell a
7.4062
Å
Cell b
9.1334
Å
Cell c
9.6179
Å
α angle
103.01
°
β angle
90.00
°
γ angle
113.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er12Tl5Ni2
Er
12.00 · 63.2%
Tl
5.00 · 26.3%
Ni
2.00 · 10.5%

Energy & Stability

Energy above hull
0.2320
eV/atom
Formation energy
-0.0965
eV/atom
Corrected total energy
-79.9875
eV
Raw total energy
-79.9875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.0227
Total magnetisation
-0.0028
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

Er8Tl3Ni Er5Tl3Ni ErNi

Computed at

2022-03-12 00:19:27.221132

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: agm003370494).

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 agm003370494
data_agm003370494
_cell_length_a     7.40621
_cell_length_b     9.13341
_cell_length_c     9.61786
_cell_angle_alpha  103.01095
_cell_angle_beta   90.00000
_cell_angle_gamma  113.91907
_cell_volume       576.39736
_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 0.98615 0.97229 0.16722 1.00000
  Er2 Er 0.09765 0.68266 0.90895 1.00000
  Er3 Er 0.58501 0.68266 0.90895 1.00000
  Er4 Er 0.09775 0.69869 0.42392 1.00000
  Er5 Er 0.60095 0.69869 0.42392 1.00000
  Er6 Er 0.49598 0.99195 0.74938 1.00000
  Er7 Er 0.50402 0.00805 0.25062 1.00000
  Er8 Er 0.90225 0.30131 0.57608 1.00000
  Er9 Er 0.39905 0.30131 0.57608 1.00000
  Er10 Er 0.90235 0.31734 0.09105 1.00000
  Er11 Er 0.41499 0.31734 0.09105 1.00000
  Er12 Er 0.01385 0.02771 0.83278 1.00000
  Tl1 Tl 0.30324 0.60647 0.64063 1.00000
  Tl2 Tl 0.31173 0.62346 0.15842 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.68827 0.37654 0.84158 1.00000
  Tl5 Tl 0.69676 0.39353 0.35937 1.00000
  Ni1 Ni 0.68758 1.00000 1.00000 1.00000
  Ni2 Ni 0.31242 0.00000 0.00000 1.00000
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