Navigation

HEAS Data Platform · Materials Science Database

Pm2Pr7Sc2

Alexandria ALEX

Alex-ID: agm005570047 · Space group: Pmmm (#47)

Basic Information

Formula
Pm2Pr7Sc2
Alex-ID
agm005570047
Elements
3
Sites
11
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
380.61
ų
Cell a
8.9711
Å
Cell b
9.6628
Å
Cell c
5.6577
Å
α angle
89.99
°
β angle
129.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr7Sc2
Pm
2.00 · 18.2%
Pr
7.00 · 63.6%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1741
eV/atom
Formation energy
0.1732
eV/atom
Corrected total energy
-53.7464
eV
Raw total energy
-53.7464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6439
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C7_433_spg47

Decomposition

Pm2Pr Pr Sc

Computed at

2023-06-05 01:29:14.516746

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: agm005570047).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005570047
data_agm005570047
_cell_length_a     8.97110
_cell_length_b     9.66278
_cell_length_c     5.65772
_cell_angle_alpha  89.98961
_cell_angle_beta   129.10031
_cell_angle_gamma  89.99937
_cell_volume       380.60581
_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 0.27867 0.00008 0.77804 1.00000
  Pm2 Pm 0.72133 0.99992 0.22196 1.00000
  Pr1 Pr 0.50015 0.34531 0.99978 1.00000
  Pr2 Pr 0.99996 0.68858 0.49976 1.00000
  Pr3 Pr 0.49985 0.65469 0.00022 1.00000
  Pr4 Pr 0.00004 0.31142 0.50024 1.00000
  Pr5 Pr 0.50003 0.17491 0.49975 1.00000
  Pr6 Pr 0.00000 0.00000 0.00000 1.00000
  Pr7 Pr 0.49997 0.82509 0.50025 1.00000
  Sc1 Sc 0.73413 0.49999 0.73441 1.00000
  Sc2 Sc 0.26587 0.50001 0.26559 1.00000
Get direct link