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Tm3Zr5As8

Alexandria ALEX

Alex-ID: agm008923716 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tm3Zr5As8
Alex-ID
agm008923716
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
344.79
ų
Cell a
7.8902
Å
Cell b
7.8902
Å
Cell c
7.8902
Å
α angle
59.68
°
β angle
59.68
°
γ angle
59.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Zr5As8
Tm
3.00 · 18.8%
Zr
5.00 · 31.3%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-1.2417
eV/atom
Corrected total energy
-113.2186
eV
Raw total energy
-113.2186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3143
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

ZrAs TmAs

Computed at

2024-05-03 12:39:43.742897

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: agm008923716).

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 agm008923716
data_agm008923716
_cell_length_a     7.89024
_cell_length_b     7.89024
_cell_length_c     7.89024
_cell_angle_alpha  59.67685
_cell_angle_beta   59.67685
_cell_angle_gamma  59.67685
_cell_volume       344.79088
_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 0.00000 0.50000 0.00000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Tm3 Tm 0.50000 0.00000 0.00000 1.00000
  Zr1 Zr 0.00000 0.50000 0.50000 1.00000
  Zr2 Zr 0.50000 0.50000 0.00000 1.00000
  Zr3 Zr 0.00000 0.00000 0.00000 1.00000
  Zr4 Zr 0.50000 0.00000 0.50000 1.00000
  Zr5 Zr 0.50000 0.50000 0.50000 1.00000
  As1 As 0.25001 0.25001 0.74445 1.00000
  As2 As 0.74445 0.25001 0.25001 1.00000
  As3 As 0.25001 0.74445 0.25001 1.00000
  As4 As 0.74715 0.74715 0.74715 1.00000
  As5 As 0.74999 0.74999 0.25555 1.00000
  As6 As 0.25555 0.74999 0.74999 1.00000
  As7 As 0.74999 0.25555 0.74999 1.00000
  As8 As 0.25285 0.25285 0.25285 1.00000
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