Pm3(Sm4Th)2

Alexandria ALEX

Alex-ID: agm005649220 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Pm3(Sm4Th)2

Alex-ID

agm005649220

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

908.93

Å³

Cell a

14.7803

Cell b

7.0899

Cell c

15.6856

α angle

82.63

β angle

96.53

γ angle

146.11

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pm3(Sm4Th)2

6.00 · 23.1%

16.00 · 61.5%

4.00 · 15.4%

Energy & Stability

Energy above hull

0.1547

eV/atom

Formation energy

0.1518

eV/atom

Corrected total energy

-129.8233

Raw total energy

-129.8233

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0018

DOS at Fermi level

38.4828

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C8_473_spg2

Decomposition

SmTh4 PmSm2 Sm

Computed at

2023-06-16 08:44:19.782980

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: agm005649220).

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 agm005649220
data_agm005649220
_cell_length_a     14.78034
_cell_length_b     7.08986
_cell_length_c     15.68563
_cell_angle_alpha  82.63231
_cell_angle_beta   96.52968
_cell_angle_gamma  146.10792
_cell_volume       908.93398
_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 0.44334 0.58416 0.30210 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Pm3 Pm 0.94511 0.31833 0.79384 1.00000
  Pm4 Pm 0.05489 0.68167 0.20616 1.00000
  Pm5 Pm 0.00000 0.00000 0.00000 1.00000
  Pm6 Pm 0.55666 0.41584 0.69790 1.00000
  Sm1 Sm 0.70733 0.81611 0.13697 1.00000
  Sm2 Sm 0.79293 0.90775 0.36833 1.00000
  Sm3 Sm 0.92996 0.81128 0.78212 1.00000
  Sm4 Sm 0.63267 0.49854 0.92507 1.00000
  Sm5 Sm 0.41962 0.03932 0.27369 1.00000
  Sm6 Sm 0.80502 0.45418 0.35650 1.00000
  Sm7 Sm 0.17937 0.82227 0.43679 1.00000
  Sm8 Sm 0.70932 0.13256 0.94552 1.00000
  Sm9 Sm 0.29068 0.86744 0.05448 1.00000
  Sm10 Sm 0.82063 0.17773 0.56321 1.00000
  Sm11 Sm 0.07004 0.18872 0.21788 1.00000
  Sm12 Sm 0.58038 0.96068 0.72631 1.00000
  Sm13 Sm 0.36733 0.50146 0.07493 1.00000
  Sm14 Sm 0.19498 0.54582 0.64350 1.00000
  Sm15 Sm 0.20707 0.09225 0.63167 1.00000
  Sm16 Sm 0.29267 0.18389 0.86303 1.00000
  Th1 Th 0.68698 0.29548 0.14005 1.00000
  Th2 Th 0.85515 0.72027 0.57085 1.00000
  Th3 Th 0.14485 0.27973 0.42915 1.00000
  Th4 Th 0.31302 0.70452 0.85995 1.00000

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