Navigation

HEAS Data Platform · Materials Science Database

PmPr5Y2Th

Alexandria ALEX

Alex-ID: agm005154136 · Space group: Cmc2_1 (#36)

Basic Information

Formula
PmPr5Y2Th
Alex-ID
agm005154136
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
636.74
ų
Cell a
5.7608
Å
Cell b
10.7482
Å
Cell c
10.6740
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr5Y2Th
Pm
2.00 · 11.1%
Pr
10.00 · 55.6%
Y
4.00 · 22.2%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1622
eV/atom
Formation energy
0.1567
eV/atom
Corrected total energy
-95.2169
eV
Raw total energy
-95.2169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
26.8395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

PmPr3Y4 Y2Th3 Pm2Pr Pr

Computed at

2023-01-19 15:37:40.526850

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: agm005154136).

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 agm005154136
data_agm005154136
_cell_length_a     5.76080
_cell_length_b     10.74821
_cell_length_c     10.67400
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.54462
_cell_volume       636.74003
_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 0.59200 0.18399 0.95265 1.00000
  Pm2 Pm 0.40800 0.81601 0.45265 1.00000
  Pr1 Pr 0.38814 0.77627 0.02666 1.00000
  Pr2 Pr 0.72242 0.44485 0.81249 1.00000
  Pr3 Pr 0.47904 0.95808 0.74416 1.00000
  Pr4 Pr 0.29200 0.58400 0.70203 1.00000
  Pr5 Pr 0.98396 0.96792 0.52143 1.00000
  Pr6 Pr 0.61186 0.22373 0.52666 1.00000
  Pr7 Pr 0.27758 0.55515 0.31249 1.00000
  Pr8 Pr 0.52096 0.04192 0.24416 1.00000
  Pr9 Pr 0.70800 0.41600 0.20203 1.00000
  Pr10 Pr 0.01604 0.03208 0.02143 1.00000
  Y1 Y 0.88315 0.76630 0.81729 1.00000
  Y2 Y 0.11278 0.22556 0.73610 1.00000
  Y3 Y 0.11685 0.23370 0.31729 1.00000
  Y4 Y 0.88722 0.77444 0.23610 1.00000
  Th1 Th 0.79993 0.59986 0.51117 1.00000
  Th2 Th 0.20007 0.40014 0.01117 1.00000
Get direct link