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Tm4CdRe

Alexandria ALEX

Alex-ID: agm069762802 · Space group: P4/mcc (#124)

Basic Information

Formula
Tm4CdRe
Alex-ID
agm069762802
Elements
3
Sites
12
Space group
P4/mcc (#124)
Crystal system
tetragonal
Volume
319.68
ų
Cell a
7.1436
Å
Cell b
7.1436
Å
Cell c
6.2645
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4CdRe
Tm
8.00 · 66.7%
Cd
2.00 · 16.7%
Re
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0456
eV/atom
Formation energy
-0.1333
eV/atom
Corrected total energy
-64.1144
eV
Raw total energy
-64.1144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9237
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_304_spg124

Decomposition

Tm2Cd Tm TmRe2

Computed at

2025-03-10 23:23:26

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: agm069762802).

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 agm069762802
data_agm069762802
_cell_length_a     7.14359
_cell_length_b     7.14359
_cell_length_c     6.26446
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       319.68088
_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
  Tm1 Tm 0.80493 0.35511 0.00000 1.00000
  Tm2 Tm 0.19507 0.64489 0.00000 1.00000
  Tm3 Tm 0.64489 0.80493 0.00000 1.00000
  Tm4 Tm 0.35511 0.19507 0.00000 1.00000
  Tm5 Tm 0.19507 0.35511 0.50000 1.00000
  Tm6 Tm 0.80493 0.64489 0.50000 1.00000
  Tm7 Tm 0.35511 0.80493 0.50000 1.00000
  Tm8 Tm 0.64489 0.19507 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.75000 1.00000
  Cd2 Cd 0.00000 0.00000 0.25000 1.00000
  Re1 Re 0.50000 0.50000 0.75000 1.00000
  Re2 Re 0.50000 0.50000 0.25000 1.00000
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