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NdEr2TmBi4

Alexandria ALEX

Alex-ID: agm004849482 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
NdEr2TmBi4
Alex-ID
agm004849482
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
255.44
ų
Cell a
4.4902
Å
Cell b
7.7694
Å
Cell c
7.7674
Å
α angle
70.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdEr2TmBi4
Nd
1.00 · 12.5%
Er
2.00 · 25.0%
Tm
1.00 · 12.5%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-0.8314
eV/atom
Corrected total energy
-40.5444
eV
Raw total energy
-40.5444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
1.2323
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Er3TmBi4 ErTm3Bi4 NdBi

Computed at

2023-01-27 10:47:07.297454

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: agm004849482).

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 agm004849482
data_agm004849482
_cell_length_a     4.49022
_cell_length_b     7.76937
_cell_length_c     7.76741
_cell_angle_alpha  70.50537
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       255.44068
_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 0.50000 0.50000 1.00000 1.00000
  Er1 Er 0.00000 0.00000 1.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00000 0.49999 0.50000 1.00000
  Bi1 Bi 0.00000 0.75694 0.74223 1.00000
  Bi2 Bi 1.00000 0.24307 0.25777 1.00000
  Bi3 Bi 0.50000 0.75299 0.25445 1.00000
  Bi4 Bi 0.50000 0.24701 0.74555 1.00000
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