Navigation

HEAS Data Platform · Materials Science Database

PmY2(ErBi2)3

Alexandria ALEX

Alex-ID: agm024987208 · Space group: C2/m (#12)

Basic Information

Formula
PmY2(ErBi2)3
Alex-ID
agm024987208
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
381.94
ų
Cell a
7.7656
Å
Cell b
7.7656
Å
Cell c
7.7585
Å
α angle
80.40
°
β angle
99.60
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmY2(ErBi2)3
Pm
1.00 · 8.3%
Y
2.00 · 16.7%
Er
3.00 · 25.0%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.8606
eV/atom
Corrected total energy
-64.9777
eV
Raw total energy
-64.9777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1821
eV
DOS at Fermi level
2.2428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Pm3YBi4 Y3ErBi4 YEr3Bi4

Computed at

2024-12-09 21:08:18

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: agm024987208).

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 agm024987208
data_agm024987208
_cell_length_a     7.76556
_cell_length_b     7.76556
_cell_length_c     7.75847
_cell_angle_alpha  80.40164
_cell_angle_beta   99.59836
_cell_angle_gamma  59.98838
_cell_volume       381.93655
_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 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.33268 0.33268 0.50000 1.00000
  Y2 Y 0.66732 0.66732 0.50000 1.00000
  Er1 Er 0.16486 0.16486 0.00000 1.00000
  Er2 Er 0.83514 0.83514 0.00000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.42222 0.91464 0.75562 1.00000
  Bi2 Bi 0.25270 0.74730 0.24644 1.00000
  Bi3 Bi 0.57778 0.08536 0.24438 1.00000
  Bi4 Bi 0.08536 0.57778 0.75562 1.00000
  Bi5 Bi 0.74730 0.25270 0.75356 1.00000
  Bi6 Bi 0.91464 0.42222 0.24438 1.00000
Get direct link