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Ac3Te2Rh

Alexandria ALEX

Alex-ID: agm005758600 · Space group: Immm (#71)

Basic Information

Formula
Ac3Te2Rh
Alex-ID
agm005758600
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
212.40
ų
Cell a
4.3919
Å
Cell b
6.6213
Å
Cell c
8.3145
Å
α angle
113.46
°
β angle
105.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Te2Rh
Ac
3.00 · 50.0%
Te
2.00 · 33.3%
Rh
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-1.2111
eV/atom
Corrected total energy
-33.2268
eV
Raw total energy
-33.2267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
4.5425
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

Ac3Te2Rh

Computed at

2023-08-24 14:59:59.076888

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: agm005758600).

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 agm005758600
data_agm005758600
_cell_length_a     4.39185
_cell_length_b     6.62126
_cell_length_c     8.31446
_cell_angle_alpha  113.46428
_cell_angle_beta   105.31401
_cell_angle_gamma  90.00000
_cell_volume       212.39642
_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
  Ac1 Ac 0.36246 0.36246 0.72491 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.63754 0.63754 0.27509 1.00000
  Te1 Te 0.67951 0.17951 0.35902 1.00000
  Te2 Te 0.32049 0.82049 0.64098 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
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