Tm18Cr(NiBi3)2

Alexandria ALEX

Alex-ID: agm020522326 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula

Tm18Cr(NiBi3)2

Alex-ID

agm020522326

Elements

Sites

Space group

Amm2 (#38)

Crystal system

orthorhombic

Volume

731.58

Å³

Cell a

21.8493

Cell b

21.8493

Cell c

4.1201

α angle

90.00

β angle

90.00

γ angle

158.16

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tm18Cr(NiBi3)2

18.00 · 66.7%

1.00 · 3.7%

2.00 · 7.4%

6.00 · 22.2%

Energy & Stability

Energy above hull

0.0307

eV/atom

Formation energy

-0.4271

eV/atom

Corrected total energy

-136.4959

Raw total energy

-136.4959

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0023

DOS at Fermi level

29.4100

Total magnetisation

1.0981

μB

Additional Information

Prototype ID

AB2C6D18_18_spg38

Decomposition

Tm12Ni5Bi Tm10NiBi5 Tm Cr

Computed at

2025-03-13 05:11:02

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: agm020522326).

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 agm020522326
data_agm020522326
_cell_length_a     21.84928
_cell_length_b     21.84928
_cell_length_c     4.12011
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.16449
_cell_volume       731.57653
_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
  Tm1 Tm 0.77535 0.77535 0.00000 1.00000
  Tm2 Tm 0.42833 0.09423 0.00000 1.00000
  Tm3 Tm 0.09423 0.42833 0.00000 1.00000
  Tm4 Tm 0.74463 0.48891 0.00000 1.00000
  Tm5 Tm 0.40300 0.81308 0.00000 1.00000
  Tm6 Tm 0.08745 0.16668 0.00000 1.00000
  Tm7 Tm 0.16668 0.08745 0.00000 1.00000
  Tm8 Tm 0.81308 0.40300 0.00000 1.00000
  Tm9 Tm 0.48891 0.74463 0.00000 1.00000
  Tm10 Tm 0.39688 0.39688 0.50000 1.00000
  Tm11 Tm 0.05551 0.72162 0.50000 1.00000
  Tm12 Tm 0.72162 0.05551 0.50000 1.00000
  Tm13 Tm 0.87939 0.75112 0.50000 1.00000
  Tm14 Tm 0.52681 0.06103 0.50000 1.00000
  Tm15 Tm 0.20517 0.40879 0.50000 1.00000
  Tm16 Tm 0.40879 0.20517 0.50000 1.00000
  Tm17 Tm 0.06103 0.52681 0.50000 1.00000
  Tm18 Tm 0.75112 0.87939 0.50000 1.00000
  Cr1 Cr 0.01166 0.01166 0.50000 1.00000
  Ni1 Ni 0.65307 0.32652 0.50000 1.00000
  Ni2 Ni 0.32652 0.65307 0.50000 1.00000
  Bi1 Bi 0.11080 0.88753 0.00000 1.00000
  Bi2 Bi 0.76965 0.21457 0.00000 1.00000
  Bi3 Bi 0.45385 0.56546 0.00000 1.00000
  Bi4 Bi 0.56546 0.45385 0.00000 1.00000
  Bi5 Bi 0.21457 0.76965 0.00000 1.00000
  Bi6 Bi 0.88753 0.11080 0.00000 1.00000

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