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Er3(TmCd)4

Alexandria ALEX

Alex-ID: agm003378046 · Space group: Immm (#71)

Basic Information

Formula
Er3(TmCd)4
Alex-ID
agm003378046
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
306.33
ų
Cell a
5.2642
Å
Cell b
6.9001
Å
Cell c
9.4844
Å
α angle
111.33
°
β angle
106.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3(TmCd)4
Er
3.00 · 27.3%
Tm
4.00 · 36.4%
Cd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1480
eV/atom
Formation energy
-0.0844
eV/atom
Corrected total energy
-36.1967
eV
Raw total energy
-36.1967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_53_spg71

Decomposition

Tm3Cd2 ErTmCd2 ErTmCd

Computed at

2022-02-10 09:55:52.855788

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: agm003378046).

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 agm003378046
data_agm003378046
_cell_length_a     5.26425
_cell_length_b     6.90013
_cell_length_c     9.48436
_cell_angle_alpha  111.33152
_cell_angle_beta   106.11240
_cell_angle_gamma  90.00000
_cell_volume       306.33453
_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 0.10372 0.10372 0.20744 1.00000
  Er2 Er 0.89628 0.89628 0.79256 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Tm1 Tm 0.31727 0.07836 0.63454 1.00000
  Tm2 Tm 0.68273 0.44382 0.36546 1.00000
  Tm3 Tm 0.68273 0.92164 0.36546 1.00000
  Tm4 Tm 0.31727 0.55618 0.63454 1.00000
  Cd1 Cd 0.17561 0.67561 0.35123 1.00000
  Cd2 Cd 0.82439 0.32439 0.64877 1.00000
  Cd3 Cd 0.50000 0.78984 1.00000 1.00000
  Cd4 Cd 0.50000 0.21016 0.00000 1.00000
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