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TmZr3As4

Alexandria ALEX

Alex-ID: agm006032142 · Space group: Cmmm (#65)

Basic Information

Formula
TmZr3As4
Alex-ID
agm006032142
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
169.56
ų
Cell a
3.9042
Å
Cell b
6.7849
Å
Cell c
6.7849
Å
α angle
109.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmZr3As4
As
4.00 · 50.0%
Tm
1.00 · 12.5%
Zr
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0498
eV/atom
Formation energy
-1.1856
eV/atom
Corrected total energy
-58.1989
eV
Raw total energy
-58.1989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

ZrAs TmAs

Computed at

2023-09-14 11:37:03.106602

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: agm006032142).

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 agm006032142
data_agm006032142
_cell_length_a     3.90418
_cell_length_b     6.78492
_cell_length_c     6.78492
_cell_angle_alpha  109.36299
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.56318
_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
  As1 As 0.00000 0.25513 0.25513 1.00000
  As2 As 0.50000 0.74744 0.25256 1.00000
  As3 As 0.00000 0.74487 0.74487 1.00000
  As4 As 0.50000 0.25256 0.74744 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Zr2 Zr 0.50000 0.50000 0.50000 1.00000
  Zr3 Zr 0.00000 0.50000 0.00000 1.00000
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