Tm18Zn(CoSb3)2

Alexandria ALEX

Alex-ID: agm020672012 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula

Tm18Zn(CoSb3)2

Alex-ID

agm020672012

Elements

Sites

Space group

Amm2 (#38)

Crystal system

orthorhombic

Volume

700.64

Å³

Cell a

21.5472

Cell b

21.5472

Cell c

4.0619

α angle

90.00

β angle

90.00

γ angle

158.19

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tm18Zn(CoSb3)2

18.00 · 66.7%

1.00 · 3.7%

2.00 · 7.4%

6.00 · 22.2%

Energy & Stability

Energy above hull

0.0304

eV/atom

Formation energy

-0.5801

eV/atom

Corrected total energy

-136.4092

Raw total energy

-136.4092

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0019

DOS at Fermi level

30.8860

Total magnetisation

2.2265

μB

Additional Information

Prototype ID

AB2C6D18_18_spg38

Decomposition

Tm10CoSb5 Tm5CoSb2 Tm5Zn2Sb Tm

Computed at

2025-03-18 12:14:37

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: agm020672012).

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 agm020672012
data_agm020672012
_cell_length_a     21.54719
_cell_length_b     21.54719
_cell_length_c     4.06185
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.19020
_cell_volume       700.64101
_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 0.75339 0.75339 0.50000 1.00000
  Tm2 Tm 0.42968 0.09544 0.50000 1.00000
  Tm3 Tm 0.09544 0.42968 0.50000 1.00000
  Tm4 Tm 0.74528 0.48840 0.50000 1.00000
  Tm5 Tm 0.40967 0.82117 0.50000 1.00000
  Tm6 Tm 0.08760 0.17249 0.50000 1.00000
  Tm7 Tm 0.17249 0.08760 0.50000 1.00000
  Tm8 Tm 0.82117 0.40967 0.50000 1.00000
  Tm9 Tm 0.48840 0.74528 0.50000 1.00000
  Tm10 Tm 0.40416 0.40416 0.00000 1.00000
  Tm11 Tm 0.06177 0.72691 0.00000 1.00000
  Tm12 Tm 0.72691 0.06177 0.00000 1.00000
  Tm13 Tm 0.87031 0.73520 0.00000 1.00000
  Tm14 Tm 0.53411 0.06942 0.00000 1.00000
  Tm15 Tm 0.20101 0.40472 0.00000 1.00000
  Tm16 Tm 0.40472 0.20101 0.00000 1.00000
  Tm17 Tm 0.06942 0.53411 0.00000 1.00000
  Tm18 Tm 0.73520 0.87031 0.00000 1.00000
  Zn1 Zn 0.00573 0.00573 0.00000 1.00000
  Co1 Co 0.65925 0.32423 0.00000 1.00000
  Co2 Co 0.32423 0.65925 0.00000 1.00000
  Sb1 Sb 0.10931 0.88533 0.50000 1.00000
  Sb2 Sb 0.77590 0.22101 0.50000 1.00000
  Sb3 Sb 0.44863 0.56152 0.50000 1.00000
  Sb4 Sb 0.56152 0.44863 0.50000 1.00000
  Sb5 Sb 0.22101 0.77590 0.50000 1.00000
  Sb6 Sb 0.88533 0.10931 0.50000 1.00000

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