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MnBTeAu2

Alexandria ALEX

Alex-ID: agm002115019 · Space group: Cm (#8)

Basic Information

Formula
MnBTeAu2
Alex-ID
agm002115019
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
200.28
ų
Cell a
6.7683
Å
Cell b
3.1337
Å
Cell c
9.5900
Å
α angle
90.00
°
β angle
100.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnBTeAu2
B
2.00 · 20.0%
Te
2.00 · 20.0%
Au
4.00 · 40.0%
Mn
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4738
eV/atom
Formation energy
0.2357
eV/atom
Corrected total energy
-48.7294
eV
Raw total energy
-48.7294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0367
eV
DOS at Fermi level
3.0336
Total magnetisation
5.3182
μB

Additional Information

Prototype ID

ABCD2_284_spg8

Decomposition

Au MnB TeAu

Computed at

2021-09-28 00:46:07

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: agm002115019).

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 agm002115019
data_agm002115019
_cell_length_a     6.76833
_cell_length_b     3.13371
_cell_length_c     9.59000
_cell_angle_alpha  90.00000
_cell_angle_beta   100.05003
_cell_angle_gamma  90.00000
_cell_volume       200.28261
_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
  B1 B 0.89223 0.00000 0.89094 1.00000
  B2 B 0.89223 0.50000 0.39094 1.00000
  Te1 Te 0.38926 0.00000 0.73565 1.00000
  Te2 Te 0.38926 0.50000 0.23565 1.00000
  Au1 Au 0.10151 0.00000 0.35925 1.00000
  Au2 Au 0.10151 0.50000 0.85925 1.00000
  Au3 Au 0.78332 0.00000 0.10118 1.00000
  Au4 Au 0.78332 0.50000 0.60118 1.00000
  Mn1 Mn 0.69568 0.00000 0.36782 1.00000
  Mn2 Mn 0.69568 0.50000 0.86782 1.00000
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