Navigation

HEAS Data Platform · Materials Science Database

PmYEr14

Alexandria ALEX

Alex-ID: agm005765026 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
PmYEr14
Alex-ID
agm005765026
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
493.27
ų
Cell a
7.0766
Å
Cell b
7.0766
Å
Cell c
11.3719
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmYEr14
Pm
1.00 · 6.3%
Y
1.00 · 6.3%
Er
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
0.0080
eV/atom
Corrected total energy
-74.9659
eV
Raw total energy
-74.9659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
21.5496
Total magnetisation
-0.0027
μB

Additional Information

Prototype ID

ABC14_20_spg38

Decomposition

YEr15 PmEr8 YEr5

Computed at

2023-07-19 07:55:49.768861

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: agm005765026).

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 agm005765026
data_agm005765026
_cell_length_a     7.07659
_cell_length_b     7.07659
_cell_length_c     11.37185
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.98251
_cell_volume       493.27192
_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 0.70781 0.29219 0.50000 1.00000
  Y1 Y 0.20817 0.79183 0.50000 1.00000
  Er1 Er 0.04169 0.95831 0.00000 1.00000
  Er2 Er 0.54166 0.45834 0.00000 1.00000
  Er3 Er 0.20840 0.29196 0.50000 1.00000
  Er4 Er 0.04194 0.45794 0.00000 1.00000
  Er5 Er 0.70804 0.79160 0.50000 1.00000
  Er6 Er 0.54206 0.95806 0.00000 1.00000
  Er7 Er 0.37479 0.12528 0.75265 1.00000
  Er8 Er 0.37479 0.12528 0.24735 1.00000
  Er9 Er 0.87472 0.62521 0.75265 1.00000
  Er10 Er 0.87472 0.62521 0.24735 1.00000
  Er11 Er 0.37533 0.62467 0.75098 1.00000
  Er12 Er 0.37533 0.62467 0.24902 1.00000
  Er13 Er 0.87527 0.12473 0.75144 1.00000
  Er14 Er 0.87527 0.12473 0.24856 1.00000
Get direct link