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Pm3ErH

Alexandria ALEX

Alex-ID: agm073028512 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Pm3ErH
Alex-ID
agm073028512
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
270.51
ų
Cell a
7.3392
Å
Cell b
7.3392
Å
Cell c
5.7990
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3ErH
Pm
6.00 · 60.0%
Er
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1098
eV/atom
Formation energy
-0.1282
eV/atom
Corrected total energy
-45.3912
eV
Raw total energy
-45.3912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_9924_spg40

Decomposition

PmEr2 ErH2 Pm

Computed at

2024-10-29 02:31:58

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: agm073028512).

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 agm073028512
data_agm073028512
_cell_length_a     7.33922
_cell_length_b     7.33922
_cell_length_c     5.79901
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       270.51053
_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 0.16614 0.33227 0.25000 1.00000
  Pm2 Pm 0.83386 0.66773 0.75000 1.00000
  Pm3 Pm 0.83386 0.16614 0.75000 1.00000
  Pm4 Pm 0.16614 0.83386 0.25000 1.00000
  Pm5 Pm 0.66773 0.83386 0.25000 1.00000
  Pm6 Pm 0.33227 0.16614 0.75000 1.00000
  Er1 Er 0.33333 0.66667 0.75000 1.00000
  Er2 Er 0.66667 0.33333 0.25000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
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