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Ac3TeRhI

Alexandria ALEX

Alex-ID: agm005036632 · Space group: P2_1/m (#11)

Basic Information

Formula
Ac3TeRhI
Alex-ID
agm005036632
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
429.89
ų
Cell a
4.1750
Å
Cell b
8.8880
Å
Cell c
12.1487
Å
α angle
107.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3TeRhI
Ac
6.00 · 50.0%
Te
2.00 · 16.7%
Rh
2.00 · 16.7%
I
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2411
eV/atom
Formation energy
-0.9486
eV/atom
Corrected total energy
-60.1206
eV
Raw total energy
-60.1206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_451_spg11

Decomposition

AcTe Ac2RhI

Computed at

2022-07-09 17:22:20.929694

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: agm005036632).

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 agm005036632
data_agm005036632
_cell_length_a     4.17498
_cell_length_b     8.88803
_cell_length_c     12.14867
_cell_angle_alpha  107.52061
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       429.89198
_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 0.25000 0.72054 0.54439 1.00000
  Ac2 Ac 0.75000 0.83373 0.07611 1.00000
  Ac3 Ac 0.75000 0.47997 0.20247 1.00000
  Ac4 Ac 0.75000 0.27946 0.45561 1.00000
  Ac5 Ac 0.25000 0.52003 0.79753 1.00000
  Ac6 Ac 0.25000 0.16627 0.92389 1.00000
  Te1 Te 0.75000 0.83336 0.78525 1.00000
  Te2 Te 0.25000 0.16664 0.21475 1.00000
  Rh1 Rh 0.25000 0.59325 0.05976 1.00000
  Rh2 Rh 0.75000 0.40675 0.94024 1.00000
  I1 I 0.25000 0.13573 0.62849 1.00000
  I2 I 0.75000 0.86427 0.37151 1.00000
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