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TbNd(AsO4)2

Alexandria ALEX

Alex-ID: agm061789977 · Space group: C2 (#5)

Basic Information

Formula
TbNd(AsO4)2
Alex-ID
agm061789977
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
168.57
ų
Cell a
4.6625
Å
Cell b
4.6625
Å
Cell c
8.2367
Å
α angle
89.32
°
β angle
89.32
°
γ angle
70.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd(AsO4)2
Tb
1.00 · 8.3%
Nd
1.00 · 8.3%
As
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0534
eV/atom
Formation energy
-2.7729
eV/atom
Corrected total energy
-91.6437
eV
Raw total energy
-86.0254
eV

Electronic Structure

Indirect band gap
3.8375
eV
Direct band gap
4.0492
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

TbAsO4 NdAsO4

Computed at

2024-10-25 17:53:20.889901

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: agm061789977).

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 agm061789977
data_agm061789977
_cell_length_a     4.66250
_cell_length_b     4.66250
_cell_length_c     8.23668
_cell_angle_alpha  89.31869
_cell_angle_beta   89.31869
_cell_angle_gamma  70.31375
_cell_volume       168.57290
_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 0.06681 0.93319 0.00000 1.00000
  Nd1 Nd 0.06473 0.93527 0.50000 1.00000
  As1 As 0.61320 0.60827 0.24404 1.00000
  As2 As 0.39173 0.38680 0.75596 1.00000
  O1 O 0.75940 0.14177 0.75880 1.00000
  O2 O 0.63010 0.80554 0.06796 1.00000
  O3 O 0.63054 0.78135 0.42620 1.00000
  O4 O 0.21865 0.36946 0.57380 1.00000
  O5 O 0.19446 0.36990 0.93204 1.00000
  O6 O 0.34469 0.77248 0.75625 1.00000
  O7 O 0.85823 0.24060 0.24120 1.00000
  O8 O 0.22752 0.65531 0.24375 1.00000
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