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Er4TmN5

Alexandria ALEX

Alex-ID: agm063398842 · Space group: I4/mmm (#139)

Basic Information

Formula
Er4TmN5
Alex-ID
agm063398842
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
141.80
ų
Cell a
12.3418
Å
Cell b
12.3418
Å
Cell c
12.3418
Å
α angle
164.06
°
β angle
164.06
°
γ angle
22.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4TmN5
Er
4.00 · 40.0%
Tm
1.00 · 10.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-1.9790
eV/atom
Corrected total energy
-82.2749
eV
Raw total energy
-82.2749
eV

Electronic Structure

Indirect band gap
0.1270
eV
Direct band gap
0.3249
eV
DOS at Fermi level
0.3858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_457_spg12

Decomposition

Er4TmN5

Computed at

2025-02-27 16:49:42

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: agm063398842).

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 agm063398842
data_agm063398842
_cell_length_a     12.34183
_cell_length_b     12.34183
_cell_length_c     12.34183
_cell_angle_alpha  164.05793
_cell_angle_beta   164.05793
_cell_angle_gamma  22.61944
_cell_volume       141.79555
_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
  Er1 Er 0.40033 0.40033 0.00000 1.00000
  Er2 Er 0.80010 0.80010 0.00000 1.00000
  Er3 Er 0.19990 0.19990 0.00000 1.00000
  Er4 Er 0.59967 0.59967 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  N1 N 0.09953 0.09953 0.00000 1.00000
  N2 N 0.50000 0.50000 0.00000 1.00000
  N3 N 0.90047 0.90047 0.00000 1.00000
  N4 N 0.30007 0.30007 0.00000 1.00000
  N5 N 0.69993 0.69993 0.00000 1.00000
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