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Rb2Ca(MnTe2)2

Alexandria ALEX

Alex-ID: agm011513440 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Ca(MnTe2)2
Alex-ID
agm011513440
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
322.99
ų
Cell a
8.8648
Å
Cell b
8.8648
Å
Cell c
8.7438
Å
α angle
71.34
°
β angle
71.34
°
γ angle
29.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ca(MnTe2)2
Rb
2.00 · 22.2%
Ca
1.00 · 11.1%
Mn
2.00 · 22.2%
Te
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-0.8244
eV/atom
Corrected total energy
-42.2629
eV
Raw total energy
-42.2629
eV

Electronic Structure

Indirect band gap
0.4495
eV
Direct band gap
0.5584
eV
DOS at Fermi level
-0.1205
Total magnetisation
10.0030
μB

Additional Information

Prototype ID

AB2C2D4_134_spg12

Decomposition

Rb3(Mn5Te8)4 Rb2MnTe2 CaTe Mn

Computed at

2024-07-20 13:07:25.920205

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: agm011513440).

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 agm011513440
data_agm011513440
_cell_length_a     8.86484
_cell_length_b     8.86484
_cell_length_c     8.74383
_cell_angle_alpha  71.34474
_cell_angle_beta   71.34474
_cell_angle_gamma  29.87722
_cell_volume       322.99056
_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 0.87336 0.87336 0.54914 1.00000
  Rb2 Rb 0.12664 0.12664 0.45086 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.32662 0.32662 0.97839 1.00000
  Mn2 Mn 0.67338 0.67338 0.02161 1.00000
  Te1 Te 0.79513 0.79513 0.17547 1.00000
  Te2 Te 0.20487 0.20487 0.82453 1.00000
  Te3 Te 0.47870 0.47870 0.76325 1.00000
  Te4 Te 0.52130 0.52130 0.23675 1.00000
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