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Pm2ErAs3

Alexandria ALEX

Alex-ID: agm005654683 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm2ErAs3
Alex-ID
agm005654683
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
155.96
ų
Cell a
9.3648
Å
Cell b
9.3648
Å
Cell c
9.3648
Å
α angle
154.15
°
β angle
154.15
°
γ angle
36.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2ErAs3
Pm
2.00 · 33.3%
Er
1.00 · 16.7%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-1.5125
eV/atom
Corrected total energy
-37.0879
eV
Raw total energy
-37.0879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
0.9148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

ErAs PmAs

Computed at

2023-09-02 20:47:08.166931

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: agm005654683).

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 agm005654683
data_agm005654683
_cell_length_a     9.36476
_cell_length_b     9.36476
_cell_length_c     9.36476
_cell_angle_alpha  154.14605
_cell_angle_beta   154.14605
_cell_angle_gamma  36.88736
_cell_volume       155.96126
_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 0.66620 0.66620 0.00000 1.00000
  Pm2 Pm 0.33380 0.33380 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.83597 0.83597 0.00000 1.00000
  As3 As 0.16403 0.16403 0.00000 1.00000
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