Pm5(Ho3Th)2

Alexandria ALEX

Alex-ID: agm005671909 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Pm5(Ho3Th)2

Alex-ID

agm005671909

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

858.22

Å³

Cell a

5.3603

Cell b

12.6545

Cell c

12.6522

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pm5(Ho3Th)2

10.00 · 38.5%

12.00 · 46.2%

4.00 · 15.4%

Energy & Stability

Energy above hull

0.1643

eV/atom

Formation energy

0.1564

eV/atom

Corrected total energy

-128.0728

Raw total energy

-128.0728

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0007

DOS at Fermi level

34.6261

Total magnetisation

0.0004

μB

Additional Information

Prototype ID

A2B5C6_77_spg55

Decomposition

Pm3Ho5 HoTh Pm

Computed at

2023-06-24 11:19:34.426718

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: agm005671909).

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 agm005671909
data_agm005671909
_cell_length_a     5.36030
_cell_length_b     12.65449
_cell_length_c     12.65220
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       858.22295
_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 0.50000 0.38551 0.39175 1.00000
  Pm2 Pm 0.50000 0.61449 0.60825 1.00000
  Pm3 Pm 0.50000 0.88551 0.10825 1.00000
  Pm4 Pm 0.50000 0.11449 0.89175 1.00000
  Pm5 Pm 0.50000 0.58930 0.22653 1.00000
  Pm6 Pm 0.50000 0.41070 0.77347 1.00000
  Pm7 Pm 0.50000 0.08930 0.27347 1.00000
  Pm8 Pm 0.50000 0.91070 0.72653 1.00000
  Pm9 Pm 0.50000 0.50000 0.00000 1.00000
  Pm10 Pm 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.18809 0.41628 1.00000
  Ho2 Ho 0.00000 0.81191 0.58372 1.00000
  Ho3 Ho 0.00000 0.68809 0.08372 1.00000
  Ho4 Ho 0.00000 0.31191 0.91628 1.00000
  Ho5 Ho 0.50000 0.27658 0.10309 1.00000
  Ho6 Ho 0.50000 0.72342 0.89691 1.00000
  Ho7 Ho 0.50000 0.77658 0.39691 1.00000
  Ho8 Ho 0.50000 0.22342 0.60309 1.00000
  Ho9 Ho 0.00000 0.59951 0.39682 1.00000
  Ho10 Ho 0.00000 0.40049 0.60318 1.00000
  Ho11 Ho 0.00000 0.09951 0.10318 1.00000
  Ho12 Ho 0.00000 0.90049 0.89682 1.00000
  Th1 Th 0.00000 0.40821 0.19405 1.00000
  Th2 Th 0.00000 0.59179 0.80595 1.00000
  Th3 Th 0.00000 0.90821 0.30595 1.00000
  Th4 Th 0.00000 0.09179 0.69405 1.00000

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