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Ce(Er2Tm)3

Alexandria ALEX

Alex-ID: agm006013258 · Space group: C2/m (#12)

Basic Information

Formula
Ce(Er2Tm)3
Alex-ID
agm006013258
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.99
ų
Cell a
6.4011
Å
Cell b
7.7179
Å
Cell c
8.2158
Å
α angle
93.98
°
β angle
67.07
°
γ angle
65.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Er2Tm)3
Ce
1.00 · 10.0%
Er
6.00 · 60.0%
Tm
3.00 · 30.0%

Energy & Stability

Energy above hull
0.3682
eV/atom
Formation energy
0.3603
eV/atom
Corrected total energy
-43.1229
eV
Raw total energy
-43.1229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
19.1923
Total magnetisation
-1.8899
μB

Additional Information

Prototype ID

AB3C6_427_spg12

Decomposition

Er2Tm Ce

Computed at

2023-09-13 22:24:50

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: agm006013258).

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 agm006013258
data_agm006013258
_cell_length_a     6.40107
_cell_length_b     7.71785
_cell_length_c     8.21583
_cell_angle_alpha  93.97976
_cell_angle_beta   67.07225
_cell_angle_gamma  65.49957
_cell_volume       326.98577
_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
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.68450 0.82043 0.32358 1.00000
  Er2 Er 0.82851 0.17957 0.67642 1.00000
  Er3 Er 0.31550 0.17957 0.67642 1.00000
  Er4 Er 0.17149 0.82043 0.32358 1.00000
  Er5 Er 0.74395 0.46360 0.04850 1.00000
  Er6 Er 0.25605 0.53640 0.95150 1.00000
  Tm1 Tm 0.21993 0.28643 0.27371 1.00000
  Tm2 Tm 0.78007 0.71357 0.72629 1.00000
  Tm3 Tm 0.00000 0.00000 0.00000 1.00000
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