Tb8Nd(ErAs4)3

Alexandria ALEX

Alex-ID: agm080952947 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Tb8Nd(ErAs4)3

Alex-ID

agm080952947

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

600.29

Å³

Cell a

7.1635

Cell b

9.2473

Cell c

9.2482

α angle

84.26

β angle

82.60

γ angle

82.60

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tb8Nd(ErAs4)3

8.00 · 33.3%

1.00 · 4.2%

3.00 · 12.5%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0051

eV/atom

Formation energy

-1.5298

eV/atom

Corrected total energy

-148.0295

Raw total energy

-148.0295

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.1725

DOS at Fermi level

3.1822

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C8D12_8_spg1

Decomposition

Tb3ErAs4 TbEr3As4 NdAs

Computed at

2025-02-22 16:34:13

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: agm080952947).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm080952947
data_agm080952947
_cell_length_a     7.16350
_cell_length_b     9.24727
_cell_length_c     9.24821
_cell_angle_alpha  84.26299
_cell_angle_beta   82.59864
_cell_angle_gamma  82.59869
_cell_volume       600.29215
_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 0.00047 0.16793 0.33359 1.00000
  Tb2 Tb 0.74886 0.91686 0.08248 1.00000
  Tb3 Tb 0.75047 0.24944 0.74945 1.00000
  Tb4 Tb 0.99804 0.83508 0.66720 1.00000
  Tb5 Tb 0.49954 0.66652 0.83195 1.00000
  Tb6 Tb 0.24942 0.08387 0.91736 1.00000
  Tb7 Tb 0.24955 0.75162 0.24956 1.00000
  Tb8 Tb 0.00206 0.49944 0.00163 1.00000
  Nd1 Nd 0.75048 0.58206 0.41665 1.00000
  Er1 Er 0.25105 0.41609 0.58455 1.00000
  Er2 Er 0.49804 0.99882 0.50013 1.00000
  Er3 Er 0.50199 0.33228 0.16542 1.00000
  As1 As 0.62292 0.62393 0.12124 1.00000
  As2 As 0.37613 0.04321 0.20952 1.00000
  As3 As 0.12457 0.79214 0.95836 1.00000
  As4 As 0.62273 0.95884 0.79008 1.00000
  As5 As 0.37604 0.37458 0.87492 1.00000
  As6 As 0.13430 0.45627 0.29169 1.00000
  As7 As 0.87928 0.54032 0.71167 1.00000
  As8 As 0.87365 0.20876 0.04210 1.00000
  As9 As 0.62003 0.28667 0.45817 1.00000
  As10 As 0.12749 0.12625 0.62460 1.00000
  As11 As 0.87354 0.87952 0.37491 1.00000
  As12 As 0.36935 0.70951 0.54277 1.00000

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