Nd3(Er4Th)2

Alexandria ALEX

Alex-ID: agm005648972 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Nd3(Er4Th)2

Alex-ID

agm005648972

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

865.65

Å³

Cell a

14.5938

Cell b

9.6726

Cell c

15.2369

α angle

94.61

β angle

83.38

γ angle

156.05

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd3(Er4Th)2

6.00 · 23.1%

16.00 · 61.5%

4.00 · 15.4%

Energy & Stability

Energy above hull

0.1536

eV/atom

Formation energy

0.1439

eV/atom

Corrected total energy

-127.5892

Raw total energy

-127.5892

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0059

DOS at Fermi level

37.0781

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C8_473_spg2

Decomposition

Er2Th Nd NdEr2

Computed at

2023-06-17 04:27:03.207455

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: agm005648972).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005648972
data_agm005648972
_cell_length_a     14.59381
_cell_length_b     9.67263
_cell_length_c     15.23692
_cell_angle_alpha  94.61380
_cell_angle_beta   83.37813
_cell_angle_gamma  156.04948
_cell_volume       865.64697
_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
  Nd1 Nd 0.61385 0.66581 0.20273 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.86404 0.41377 0.69491 1.00000
  Nd4 Nd 0.13596 0.58623 0.30509 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Nd6 Nd 0.38615 0.33419 0.79727 1.00000
  Er1 Er 0.58087 0.88737 0.05704 1.00000
  Er2 Er 0.63332 0.80267 0.43601 1.00000
  Er3 Er 0.88405 0.81117 0.78352 1.00000
  Er4 Er 0.87402 0.50740 0.92419 1.00000
  Er5 Er 0.61883 0.04030 0.27481 1.00000
  Er6 Er 0.65143 0.46373 0.35788 1.00000
  Er7 Er 0.12399 0.92940 0.36503 1.00000
  Er8 Er 0.89516 0.19316 0.86446 1.00000
  Er9 Er 0.10484 0.80685 0.13554 1.00000
  Er10 Er 0.87601 0.07060 0.63497 1.00000
  Er11 Er 0.11595 0.18883 0.21648 1.00000
  Er12 Er 0.38117 0.95970 0.72519 1.00000
  Er13 Er 0.12598 0.49260 0.07581 1.00000
  Er14 Er 0.34857 0.53627 0.64212 1.00000
  Er15 Er 0.36668 0.19733 0.56399 1.00000
  Er16 Er 0.41913 0.11263 0.94296 1.00000
  Th1 Th 0.60957 0.29539 0.13978 1.00000
  Th2 Th 0.86461 0.71538 0.56984 1.00000
  Th3 Th 0.13539 0.28462 0.43016 1.00000
  Th4 Th 0.39043 0.70461 0.86022 1.00000

Get direct link