Navigation

HEAS Data Platform · Materials Science Database

RbMnGaTe3

Alexandria ALEX

Alex-ID: agm005035751 · Space group: P2_1/m (#11)

Basic Information

Formula
RbMnGaTe3
Alex-ID
agm005035751
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
390.55
ų
Cell a
3.9844
Å
Cell b
9.4873
Å
Cell c
11.1707
Å
α angle
112.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMnGaTe3
Rb
2.00 · 16.7%
Mn
2.00 · 16.7%
Ga
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1129
eV/atom
Formation energy
-0.4196
eV/atom
Corrected total energy
-50.2179
eV
Raw total energy
-50.2179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
5.4027
Total magnetisation
6.8516
μB

Additional Information

Prototype ID

ABCD3_60_spg11

Decomposition

RbGaTe2 MnTe2 Mn

Computed at

2022-07-06 04:11:45.021075

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: agm005035751).

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 agm005035751
data_agm005035751
_cell_length_a     3.98443
_cell_length_b     9.48731
_cell_length_c     11.17069
_cell_angle_alpha  112.35042
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       390.54640
_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
  Rb1 Rb 0.25000 0.23367 0.27935 1.00000
  Rb2 Rb 0.75000 0.76633 0.72065 1.00000
  Mn1 Mn 0.25000 0.64823 0.16019 1.00000
  Mn2 Mn 0.75000 0.35177 0.83981 1.00000
  Ga1 Ga 0.25000 0.10576 0.56086 1.00000
  Ga2 Ga 0.75000 0.89424 0.43914 1.00000
  Te1 Te 0.75000 0.86123 0.18414 1.00000
  Te2 Te 0.25000 0.13877 0.81586 1.00000
  Te3 Te 0.25000 0.66614 0.40877 1.00000
  Te4 Te 0.75000 0.33386 0.59123 1.00000
  Te5 Te 0.75000 0.42921 0.10066 1.00000
  Te6 Te 0.25000 0.57079 0.89934 1.00000
Get direct link