Er9Tm3(NiBi2)2

Alexandria ALEX

Alex-ID: agm016497151 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula

Er9Tm3(NiBi2)2

Alex-ID

agm016497151

Elements

Sites

Space group

Pm (#6)

Crystal system

monoclinic

Volume

487.94

Å³

Cell a

8.3778

Cell b

4.0346

Cell c

14.4357

α angle

90.00

β angle

89.76

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Er9Tm3(NiBi2)2

9.00 · 50.0%

3.00 · 16.7%

2.00 · 11.1%

4.00 · 22.2%

Energy & Stability

Energy above hull

0.0207

eV/atom

Formation energy

-0.4889

eV/atom

Corrected total energy

-90.3720

Raw total energy

-90.3719

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0091

DOS at Fermi level

20.2958

Total magnetisation

3.8242

μB

Additional Information

Prototype ID

A2B3C4D9_9_spg6

Decomposition

Tm12Ni5Bi Er5Tm Er12Ni5Bi Er10NiBi5

Computed at

2025-03-12 03:15:48

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: agm016497151).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm016497151
data_agm016497151
_cell_length_a     8.37777
_cell_length_b     4.03462
_cell_length_c     14.43570
_cell_angle_alpha  90.00000
_cell_angle_beta   89.75799
_cell_angle_gamma  90.00000
_cell_volume       487.93903
_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 0.11662 0.50000 0.11588 1.00000
  Er2 Er 0.11814 0.50000 0.88301 1.00000
  Er3 Er 0.61561 0.50000 0.38420 1.00000
  Er4 Er 0.89621 0.00000 0.50004 1.00000
  Er5 Er 0.39716 0.00000 0.99971 1.00000
  Er6 Er 0.80405 0.00000 0.80304 1.00000
  Er7 Er 0.30118 0.00000 0.30164 1.00000
  Er8 Er 0.30548 0.00000 0.69506 1.00000
  Er9 Er 0.80210 0.00000 0.19743 1.00000
  Tm1 Tm 0.26655 0.50000 0.49909 1.00000
  Tm2 Tm 0.76690 0.50000 0.99994 1.00000
  Tm3 Tm 0.61873 0.50000 0.61654 1.00000
  Ni1 Ni 0.99518 0.00000 0.99961 1.00000
  Ni2 Ni 0.49415 0.00000 0.50579 1.00000
  Bi1 Bi 0.00122 0.50000 0.66638 1.00000
  Bi2 Bi 0.50006 0.50000 0.16660 1.00000
  Bi3 Bi 0.50148 0.50000 0.83284 1.00000
  Bi4 Bi 0.99940 0.50000 0.33321 1.00000

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