Tb(PmNd6)2

Alexandria ALEX

Alex-ID: agm005802379 · Space group: Cmme (#67)

Alexandria Database API

Basic Information

Formula

Tb(PmNd6)2

Alex-ID

agm005802379

Elements

Sites

Space group

Cmme (#67)

Crystal system

orthorhombic

Volume

1,065.40

Å³

Cell a

6.8772

Cell b

6.8772

Cell c

25.1677

α angle

90.00

β angle

90.00

γ angle

63.52

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tb(PmNd6)2

2.00 · 6.7%

4.00 · 13.3%

24.00 · 80.0%

Energy & Stability

Energy above hull

0.1646

eV/atom

Formation energy

0.1537

eV/atom

Corrected total energy

-138.1937

Raw total energy

-138.1937

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0005

DOS at Fermi level

43.4675

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C12_71_spg67

Decomposition

Pm2Nd TbPmNd Nd

Computed at

2023-07-17 12:29:08.706702

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: agm005802379).

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 agm005802379
data_agm005802379
_cell_length_a     6.87716
_cell_length_b     6.87716
_cell_length_c     25.16771
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  63.51608
_cell_volume       1065.40225
_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 1.00000 0.00061 1.00000
  Tb2 Tb 0.00000 0.50000 0.99939 1.00000
  Pm1 Pm 0.50000 0.00000 0.27293 1.00000
  Pm2 Pm 0.00000 0.50000 0.26687 1.00000
  Pm3 Pm 1.00000 0.50000 0.72707 1.00000
  Pm4 Pm 0.50000 1.00000 0.73313 1.00000
  Nd1 Nd 0.50000 0.50000 0.80130 1.00000
  Nd2 Nd 1.00000 0.00000 0.80130 1.00000
  Nd3 Nd 0.75169 0.74831 0.87179 1.00000
  Nd4 Nd 0.25157 0.75157 0.92597 1.00000
  Nd5 Nd 0.00000 0.00000 0.32571 1.00000
  Nd6 Nd 0.24843 0.74843 0.07403 1.00000
  Nd7 Nd 0.77454 0.27454 0.55994 1.00000
  Nd8 Nd 0.50000 0.50000 0.32571 1.00000
  Nd9 Nd 0.24831 0.25169 0.87179 1.00000
  Nd10 Nd 0.74831 0.75169 0.12821 1.00000
  Nd11 Nd 0.27059 0.22941 0.58279 1.00000
  Nd12 Nd 0.72546 0.22546 0.44006 1.00000
  Nd13 Nd 1.00000 1.00000 0.67429 1.00000
  Nd14 Nd 0.22941 0.27059 0.41721 1.00000
  Nd15 Nd 0.25169 0.24831 0.12821 1.00000
  Nd16 Nd 0.77059 0.72941 0.41721 1.00000
  Nd17 Nd 0.72941 0.77059 0.58279 1.00000
  Nd18 Nd 0.00000 1.00000 0.19870 1.00000
  Nd19 Nd 0.22546 0.72546 0.55994 1.00000
  Nd20 Nd 0.50000 0.50000 0.67429 1.00000
  Nd21 Nd 0.74843 0.24843 0.92597 1.00000
  Nd22 Nd 0.50000 0.50000 0.19870 1.00000
  Nd23 Nd 0.27454 0.77454 0.44006 1.00000
  Nd24 Nd 0.75157 0.25157 0.07403 1.00000

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