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HEAS Data Platform · Materials Science Database

Er5Tm5(Si5Ir2)4

Alexandria ALEX

Alex-ID: agm019288262 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Er5Tm5(Si5Ir2)4
Alex-ID
agm019288262
Elements
4
Sites
38
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
670.94
ų
Cell a
12.5896
Å
Cell b
12.5896
Å
Cell c
4.2331
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5Tm5(Si5Ir2)4
Er
5.00 · 13.2%
Tm
5.00 · 13.2%
Si
20.00 · 52.6%
Ir
8.00 · 21.1%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.8893
eV/atom
Corrected total energy
-258.3130
eV
Raw total energy
-258.3130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
16.2889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B5C8D20_0_spg38

Decomposition

Er5Tm5(Si5Ir2)4

Computed at

2024-11-09 00:18:26.998066

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: agm019288262).

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 agm019288262
data_agm019288262
_cell_length_a     12.58963
_cell_length_b     12.58963
_cell_length_c     4.23312
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.02623
_cell_volume       670.94392
_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 0.82517 0.82517 0.50000 1.00000
  Er2 Er 0.17488 0.17488 0.50000 1.00000
  Er3 Er 0.32497 0.67489 0.50000 1.00000
  Er4 Er 0.67489 0.32497 0.50000 1.00000
  Er5 Er 0.61462 0.61462 0.50000 1.00000
  Tm1 Tm 0.38543 0.38543 0.50000 1.00000
  Tm2 Tm 0.11459 0.88542 0.50000 1.00000
  Tm3 Tm 0.88542 0.11459 0.50000 1.00000
  Tm4 Tm 0.00012 0.50000 0.00000 1.00000
  Tm5 Tm 0.50000 0.00012 0.00000 1.00000
  Si1 Si 0.93403 0.93403 0.00000 1.00000
  Si2 Si 0.06598 0.06598 0.00000 1.00000
  Si3 Si 0.43399 0.56604 0.00000 1.00000
  Si4 Si 0.56604 0.43399 0.00000 1.00000
  Si5 Si 0.83546 0.29865 0.00000 1.00000
  Si6 Si 0.16454 0.70118 0.00000 1.00000
  Si7 Si 0.33538 0.20122 0.00000 1.00000
  Si8 Si 0.66454 0.79886 0.00000 1.00000
  Si9 Si 0.20122 0.33538 0.00000 1.00000
  Si10 Si 0.79886 0.66454 0.00000 1.00000
  Si11 Si 0.29865 0.83546 0.00000 1.00000
  Si12 Si 0.70118 0.16454 0.00000 1.00000
  Si13 Si 0.84463 0.49755 0.50000 1.00000
  Si14 Si 0.15569 0.50194 0.50000 1.00000
  Si15 Si 0.34437 0.00208 0.50000 1.00000
  Si16 Si 0.65564 0.99804 0.50000 1.00000
  Si17 Si 0.00208 0.34437 0.50000 1.00000
  Si18 Si 0.99804 0.65564 0.50000 1.00000
  Si19 Si 0.49755 0.84463 0.50000 1.00000
  Si20 Si 0.50194 0.15569 0.50000 1.00000
  Ir1 Ir 0.75533 0.48014 0.00000 1.00000
  Ir2 Ir 0.24499 0.51955 0.00000 1.00000
  Ir3 Ir 0.25497 0.01963 0.00000 1.00000
  Ir4 Ir 0.74501 0.98041 0.00000 1.00000
  Ir5 Ir 0.01963 0.25497 0.00000 1.00000
  Ir6 Ir 0.98041 0.74501 0.00000 1.00000
  Ir7 Ir 0.48014 0.75533 0.00000 1.00000
  Ir8 Ir 0.51955 0.24499 0.00000 1.00000
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