Pm2ThAs3

Alexandria ALEX

Alex-ID: agm014448849 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

Pm2ThAs3

Alex-ID

agm014448849

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

648.36

Å³

Cell a

6.0104

Cell b

8.4745

Cell c

12.7292

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pm2ThAs3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0034

eV/atom

Formation energy

-1.5076

eV/atom

Corrected total energy

-159.6712

Raw total energy

-159.6712

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0077

DOS at Fermi level

6.2033

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3_35_spg14

Decomposition

Pm2ThAs3

Computed at

2024-12-10 12:06:12

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: agm014448849).

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 agm014448849
data_agm014448849
_cell_length_a     6.01037
_cell_length_b     8.47448
_cell_length_c     12.72924
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       648.36092
_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 0.75000 0.37483 0.24938 1.00000
  Pm2 Pm 0.75000 0.87483 0.25062 1.00000
  Pm3 Pm 0.75000 0.37638 0.91679 1.00000
  Pm4 Pm 0.75000 0.87638 0.58321 1.00000
  Pm5 Pm 0.25000 0.12362 0.41679 1.00000
  Pm6 Pm 0.25000 0.62362 0.08321 1.00000
  Pm7 Pm 0.25000 0.12517 0.74938 1.00000
  Pm8 Pm 0.25000 0.62517 0.75062 1.00000
  Th1 Th 0.75000 0.37401 0.58353 1.00000
  Th2 Th 0.75000 0.87401 0.91647 1.00000
  Th3 Th 0.25000 0.12599 0.08353 1.00000
  Th4 Th 0.25000 0.62599 0.41647 1.00000
  As1 As 0.75000 0.12474 0.08301 1.00000
  As2 As 0.75000 0.62474 0.41699 1.00000
  As3 As 0.75000 0.12646 0.41743 1.00000
  As4 As 0.75000 0.62646 0.08257 1.00000
  As5 As 0.75000 0.12474 0.75019 1.00000
  As6 As 0.75000 0.62474 0.74981 1.00000
  As7 As 0.25000 0.37526 0.25019 1.00000
  As8 As 0.25000 0.87526 0.24981 1.00000
  As9 As 0.25000 0.37354 0.91743 1.00000
  As10 As 0.25000 0.87354 0.58257 1.00000
  As11 As 0.25000 0.37526 0.58301 1.00000
  As12 As 0.25000 0.87526 0.91699 1.00000

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