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Ho3Er3Tm4

Alexandria ALEX

Alex-ID: agm005690327 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Ho3Er3Tm4
Alex-ID
agm005690327
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
307.00
ų
Cell a
3.6276
Å
Cell b
9.1994
Å
Cell c
9.1994
Å
α angle
90.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Er3Tm4
Ho
3.00 · 30.0%
Er
3.00 · 30.0%
Tm
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1012
eV/atom
Formation energy
0.0936
eV/atom
Corrected total energy
-44.3745
eV
Raw total energy
-44.3745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
8.0471
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

Er2Tm ErTm2 Ho7Er2

Computed at

2023-06-29 08:26:45.393687

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: agm005690327).

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 agm005690327
data_agm005690327
_cell_length_a     3.62757
_cell_length_b     9.19939
_cell_length_c     9.19940
_cell_angle_alpha  90.01610
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       306.99674
_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
  Ho1 Ho 0.50000 0.82760 0.17240 1.00000
  Ho2 Ho 0.50000 0.32748 0.32752 1.00000
  Ho3 Ho 0.50000 0.67248 0.67252 1.00000
  Er1 Er 0.00000 0.49931 0.99967 1.00000
  Er2 Er 0.00000 0.00033 0.50069 1.00000
  Er3 Er 0.50000 0.17246 0.82754 1.00000
  Tm1 Tm 0.00000 0.62571 0.37429 1.00000
  Tm2 Tm 0.00000 0.37416 0.62584 1.00000
  Tm3 Tm 0.00000 0.87469 0.87422 1.00000
  Tm4 Tm 0.00000 0.12578 0.12531 1.00000
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