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RbHo2MgTe4

Alexandria ALEX

Alex-ID: agm004779907 · Space group: Cmcm (#63)

Basic Information

Formula
RbHo2MgTe4
Alex-ID
agm004779907
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
542.84
ų
Cell a
4.4707
Å
Cell b
8.0192
Å
Cell c
15.7663
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHo2MgTe4
Rb
2.00 · 12.5%
Ho
4.00 · 25.0%
Mg
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0887
eV/atom
Formation energy
-1.1530
eV/atom
Corrected total energy
-67.0196
eV
Raw total energy
-67.0195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1399
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

Ho3Te4 RbHoTe2 Mg MgTe

Computed at

2022-07-17 04:06:00.442322

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: agm004779907).

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 agm004779907
data_agm004779907
_cell_length_a     4.47070
_cell_length_b     8.01916
_cell_length_c     15.76633
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.18568
_cell_volume       542.83875
_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 0.11968 0.23935 0.75000 1.00000
  Rb2 Rb 0.88032 0.76065 0.25000 1.00000
  Ho1 Ho 0.37576 0.75153 0.55517 1.00000
  Ho2 Ho 0.62424 0.24847 0.05517 1.00000
  Ho3 Ho 0.62424 0.24847 0.44483 1.00000
  Ho4 Ho 0.37576 0.75153 0.94483 1.00000
  Mg1 Mg 0.83660 0.67319 0.75000 1.00000
  Mg2 Mg 0.16340 0.32681 0.25000 1.00000
  Te1 Te 0.26153 0.52305 0.10522 1.00000
  Te2 Te 0.73847 0.47695 0.60522 1.00000
  Te3 Te 0.73847 0.47695 0.89478 1.00000
  Te4 Te 0.26153 0.52305 0.39478 1.00000
  Te5 Te 0.00000 0.00000 0.50000 1.00000
  Te6 Te 0.00000 0.00000 0.00000 1.00000
  Te7 Te 0.44052 0.88104 0.75000 1.00000
  Te8 Te 0.55948 0.11896 0.25000 1.00000
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