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Ce3TmZn5

Alexandria ALEX

Alex-ID: agm072804273 · Space group: P1 (#1)

Basic Information

Formula
Ce3TmZn5
Alex-ID
agm072804273
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
194.78
ų
Cell a
5.5652
Å
Cell b
5.7198
Å
Cell c
6.1959
Å
α angle
81.22
°
β angle
92.16
°
γ angle
90.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3TmZn5
Ce
3.00 · 33.3%
Tm
1.00 · 11.1%
Zn
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0770
eV/atom
Formation energy
-0.2011
eV/atom
Corrected total energy
-30.4740
eV
Raw total energy
-30.4740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
13.5853
Total magnetisation
1.0588
μB

Additional Information

Prototype ID

AB3C5_1189_spg1

Decomposition

TmZn2 CeZn

Computed at

2024-09-25 01:08:23.083547

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: agm072804273).

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 agm072804273
data_agm072804273
_cell_length_a     5.56522
_cell_length_b     5.71976
_cell_length_c     6.19586
_cell_angle_alpha  81.22434
_cell_angle_beta   92.16219
_cell_angle_gamma  90.57180
_cell_volume       194.77559
_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 0.99091 0.87013 0.06774 1.00000
  Ce2 Ce 0.99662 0.01797 0.59167 1.00000
  Ce3 Ce 0.63939 0.79780 0.37324 1.00000
  Tm1 Tm 0.34905 0.38778 0.97895 1.00000
  Zn1 Zn 0.48743 0.90563 0.84887 1.00000
  Zn2 Zn 0.14818 0.53968 0.47263 1.00000
  Zn3 Zn 0.51129 0.27198 0.52670 1.00000
  Zn4 Zn 0.83584 0.47265 0.78685 1.00000
  Zn5 Zn 0.83406 0.34585 0.20178 1.00000
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