Pm3(Nd4Th)2

Alexandria ALEX

Alex-ID: agm005649072 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Pm3(Nd4Th)2

Alex-ID

agm005649072

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

911.48

Å³

Cell a

12.2719

Cell b

6.0457

Cell c

18.3428

α angle

98.71

β angle

72.04

γ angle

134.97

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pm3(Nd4Th)2

6.00 · 23.1%

16.00 · 61.5%

4.00 · 15.4%

Energy & Stability

Energy above hull

0.1101

eV/atom

Formation energy

0.1089

eV/atom

Corrected total energy

-131.7189

Raw total energy

-131.7189

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0130

DOS at Fermi level

37.7810

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C8_543_spg2

Decomposition

Pm2Nd Nd Th

Computed at

2023-06-16 11:35:18.293952

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: agm005649072).

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 agm005649072
data_agm005649072
_cell_length_a     12.27189
_cell_length_b     6.04574
_cell_length_c     18.34283
_cell_angle_alpha  98.71047
_cell_angle_beta   72.04137
_cell_angle_gamma  134.96637
_cell_volume       911.48204
_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
  Pm1 Pm 0.31068 0.07298 0.26911 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Pm3 Pm 0.01047 0.78105 0.70568 1.00000
  Pm4 Pm 0.98953 0.21895 0.29432 1.00000
  Pm5 Pm 0.00000 0.00000 0.00000 1.00000
  Pm6 Pm 0.68932 0.92702 0.73089 1.00000
  Nd1 Nd 0.73388 0.13130 0.06490 1.00000
  Nd2 Nd 0.57147 0.55896 0.39203 1.00000
  Nd3 Nd 0.25624 0.30907 0.81712 1.00000
  Nd4 Nd 0.68622 0.46640 0.85860 1.00000
  Nd5 Nd 0.59486 0.02497 0.27746 1.00000
  Nd6 Nd 0.89438 0.62563 0.38454 1.00000
  Nd7 Nd 0.16935 0.90655 0.49080 1.00000
  Nd8 Nd 0.94877 0.33309 0.85449 1.00000
  Nd9 Nd 0.05123 0.66691 0.14551 1.00000
  Nd10 Nd 0.83065 0.09345 0.50920 1.00000
  Nd11 Nd 0.74376 0.69093 0.18288 1.00000
  Nd12 Nd 0.40514 0.97503 0.72254 1.00000
  Nd13 Nd 0.31378 0.53360 0.14140 1.00000
  Nd14 Nd 0.10562 0.37437 0.61546 1.00000
  Nd15 Nd 0.42853 0.44104 0.60797 1.00000
  Nd16 Nd 0.26612 0.86870 0.93510 1.00000
  Th1 Th 0.51601 0.29981 0.05385 1.00000
  Th2 Th 0.77360 0.55542 0.59732 1.00000
  Th3 Th 0.22640 0.44458 0.40268 1.00000
  Th4 Th 0.48399 0.70019 0.94615 1.00000

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