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Er3Tm9(NiBi2)2

Alexandria ALEX

Alex-ID: agm016388043 · Space group: Pm (#6)

Basic Information

Formula
Er3Tm9(NiBi2)2
Alex-ID
agm016388043
Elements
4
Sites
18
Space group
Pm (#6)
Crystal system
monoclinic
Volume
484.59
ų
Cell a
8.3518
Å
Cell b
4.0297
Å
Cell c
14.3988
Å
α angle
90.00
°
β angle
90.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Tm9(NiBi2)2
Er
3.00 · 16.7%
Tm
9.00 · 50.0%
Ni
2.00 · 11.1%
Bi
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-0.4855
eV/atom
Corrected total energy
-89.7627
eV
Raw total energy
-89.7627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
20.5716
Total magnetisation
3.6417
μB

Additional Information

Prototype ID

A2B3C4D9_2_spg6

Decomposition

Tm12Ni5Bi Tm10NiBi5 ErTm5 Er5Bi3

Computed at

2025-02-02 12:40:13

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: agm016388043).

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 agm016388043
data_agm016388043
_cell_length_a     8.35182
_cell_length_b     4.02968
_cell_length_c     14.39882
_cell_angle_alpha  90.00000
_cell_angle_beta   90.20281
_cell_angle_gamma  90.00000
_cell_volume       484.59128
_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 0.89546 0.50000 0.50020 1.00000
  Er2 Er 0.39576 0.50000 0.00012 1.00000
  Er3 Er 0.80111 0.50000 0.19846 1.00000
  Tm1 Tm 0.30529 0.50000 0.69608 1.00000
  Tm2 Tm 0.30204 0.50000 0.30302 1.00000
  Tm3 Tm 0.80655 0.50000 0.80526 1.00000
  Tm4 Tm 0.76650 0.00000 0.00090 1.00000
  Tm5 Tm 0.26640 0.00000 0.49998 1.00000
  Tm6 Tm 0.61560 0.00000 0.38435 1.00000
  Tm7 Tm 0.11950 0.00000 0.88300 1.00000
  Tm8 Tm 0.11522 0.00000 0.11567 1.00000
  Tm9 Tm 0.61807 0.00000 0.61689 1.00000
  Ni1 Ni 0.99507 0.50000 0.99410 1.00000
  Ni2 Ni 0.49528 0.50000 0.50100 1.00000
  Bi1 Bi 0.99988 0.00000 0.33332 1.00000
  Bi2 Bi 0.50227 0.00000 0.83309 1.00000
  Bi3 Bi 0.49869 0.00000 0.16738 1.00000
  Bi4 Bi 0.00151 0.00000 0.66719 1.00000
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