Navigation

HEAS Data Platform · Materials Science Database

Tm2ZrAs3

Alexandria ALEX

Alex-ID: agm034055445 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Tm2ZrAs3
Alex-ID
agm034055445
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
134.54
ų
Cell a
6.9193
Å
Cell b
6.9193
Å
Cell c
6.9193
Å
α angle
146.59
°
β angle
131.91
°
γ angle
59.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2ZrAs3
Tm
2.00 · 33.3%
Zr
1.00 · 16.7%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0178
eV/atom
Formation energy
-1.3676
eV/atom
Corrected total energy
-39.6455
eV
Raw total energy
-39.6455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

ZrAs TmAs

Computed at

2025-04-13 15:06:54

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: agm034055445).

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 agm034055445
data_agm034055445
_cell_length_a     6.91929
_cell_length_b     6.91929
_cell_length_c     6.91929
_cell_angle_alpha  146.58743
_cell_angle_beta   131.90717
_cell_angle_gamma  59.82434
_cell_volume       134.53877
_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 0.66838 0.16838 0.50000 1.00000
  Tm2 Tm 0.33162 0.83162 0.50000 1.00000
  Zr1 Zr 0.00000 0.50000 0.50000 1.00000
  As1 As 0.83845 0.83845 0.00000 1.00000
  As2 As 0.50000 0.50000 0.00000 1.00000
  As3 As 0.16155 0.16155 0.00000 1.00000
Get direct link