Navigation

HEAS Data Platform · Materials Science Database

ErTm5Sc4

Alexandria ALEX

Alex-ID: agm006110139 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
ErTm5Sc4
Alex-ID
agm006110139
Elements
3
Sites
20
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
591.50
ų
Cell a
5.3488
Å
Cell b
11.1260
Å
Cell c
9.9394
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm5Sc4
Er
2.00 · 10.0%
Tm
10.00 · 50.0%
Sc
8.00 · 40.0%

Energy & Stability

Energy above hull
0.3040
eV/atom
Formation energy
0.2974
eV/atom
Corrected total energy
-98.5456
eV
Raw total energy
-98.5456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
39.2415
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB4C5_224_spg71

Decomposition

ErTm5 Sc

Computed at

2023-10-18 02:39:04

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: agm006110139).

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 agm006110139
data_agm006110139
_cell_length_a     5.34882
_cell_length_b     11.12600
_cell_length_c     9.93939
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       591.50267
_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 0.25015 0.00000 0.00000 1.00000
  Er2 Er 0.74985 0.50000 0.50000 1.00000
  Tm1 Tm 0.74979 0.29958 0.30312 1.00000
  Tm2 Tm 0.74979 0.29958 0.69688 1.00000
  Tm3 Tm 0.25200 0.00000 0.50000 1.00000
  Tm4 Tm 0.74979 0.70042 0.30312 1.00000
  Tm5 Tm 0.74979 0.70042 0.69688 1.00000
  Tm6 Tm 0.25021 0.79958 0.19688 1.00000
  Tm7 Tm 0.25021 0.79958 0.80312 1.00000
  Tm8 Tm 0.74800 0.50000 0.00000 1.00000
  Tm9 Tm 0.25021 0.20042 0.80312 1.00000
  Tm10 Tm 0.25021 0.20042 0.19688 1.00000
  Sc1 Sc 0.75026 0.19020 0.00000 1.00000
  Sc2 Sc 0.75076 0.00000 0.24590 1.00000
  Sc3 Sc 0.75076 0.00000 0.75410 1.00000
  Sc4 Sc 0.75026 0.80980 0.00000 1.00000
  Sc5 Sc 0.24974 0.69020 0.50000 1.00000
  Sc6 Sc 0.24924 0.50000 0.25410 1.00000
  Sc7 Sc 0.24924 0.50000 0.74590 1.00000
  Sc8 Sc 0.24974 0.30980 0.50000 1.00000
Get direct link