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TbEu2ZrAs4

Alexandria ALEX

Alex-ID: agm090770243 · Space group: P2/m (#10)

Basic Information

Formula
TbEu2ZrAs4
Alex-ID
agm090770243
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
201.03
ų
Cell a
7.1367
Å
Cell b
4.1034
Å
Cell c
7.2566
Å
α angle
90.00
°
β angle
108.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbEu2ZrAs4
Tb
1.00 · 12.5%
Eu
2.00 · 25.0%
Zr
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-1.2796
eV/atom
Corrected total energy
-62.5641
eV
Raw total energy
-62.5641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
20.1999
Total magnetisation
13.2531
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

EuAs EuZrAs2 TbAs

Computed at

2025-06-30 19:11:05

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: agm090770243).

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 agm090770243
data_agm090770243
_cell_length_a     7.13668
_cell_length_b     4.10335
_cell_length_c     7.25662
_cell_angle_alpha  90.00000
_cell_angle_beta   108.91745
_cell_angle_gamma  90.00000
_cell_volume       201.02694
_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
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Eu1 Eu 0.50000 0.00000 0.50000 1.00000
  Eu2 Eu 0.00000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  As1 As 0.76725 0.50000 0.77230 1.00000
  As2 As 0.23275 0.50000 0.22770 1.00000
  As3 As 0.24459 0.00000 0.76686 1.00000
  As4 As 0.75541 0.00000 0.23314 1.00000
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