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NdHo3(TmBi3)2

Alexandria ALEX

Alex-ID: agm025976875 · Space group: C2/m (#12)

Basic Information

Formula
NdHo3(TmBi3)2
Alex-ID
agm025976875
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.77
ų
Cell a
7.7579
Å
Cell b
7.7579
Å
Cell c
7.7525
Å
α angle
80.40
°
β angle
99.60
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHo3(TmBi3)2
Nd
1.00 · 8.3%
Ho
3.00 · 25.0%
Tm
2.00 · 16.7%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-0.8316
eV/atom
Corrected total energy
-60.7165
eV
Raw total energy
-60.7165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1996
eV
DOS at Fermi level
2.1757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

HoTm3Bi4 Ho3TmBi4 NdBi

Computed at

2025-02-05 16:29:42

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: agm025976875).

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 agm025976875
data_agm025976875
_cell_length_a     7.75786
_cell_length_b     7.75786
_cell_length_c     7.75255
_cell_angle_alpha  80.39605
_cell_angle_beta   99.60395
_cell_angle_gamma  59.96930
_cell_volume       380.77412
_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
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.16320 0.16320 0.50000 1.00000
  Ho2 Ho 0.83680 0.83680 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.33213 0.33213 0.00000 1.00000
  Tm2 Tm 0.66787 0.66787 0.00000 1.00000
  Bi1 Bi 0.42482 0.91538 0.25311 1.00000
  Bi2 Bi 0.25759 0.74241 0.75048 1.00000
  Bi3 Bi 0.57518 0.08462 0.74689 1.00000
  Bi4 Bi 0.08462 0.57518 0.25311 1.00000
  Bi5 Bi 0.74241 0.25759 0.24952 1.00000
  Bi6 Bi 0.91538 0.42482 0.74689 1.00000
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