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MnTeAs

Alexandria ALEX

Alex-ID: agm017882529 · Space group: Pca2_1 (#29)

Basic Information

Formula
MnTeAs
Alex-ID
agm017882529
Elements
3
Sites
12
Space group
Pca2_1 (#29)
Crystal system
orthorhombic
Volume
262.92
ų
Cell a
6.4100
Å
Cell b
6.4081
Å
Cell c
6.4008
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnTeAs
Mn
4.00 · 33.3%
Te
4.00 · 33.3%
As
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1280
eV/atom
Formation energy
-0.0824
eV/atom
Corrected total energy
-68.8323
eV
Raw total energy
-68.8323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
9.5916
Total magnetisation
13.4156
μB

Additional Information

Prototype ID

ABC_10180_spg57

Decomposition

MnAs2 MnTe2

Computed at

2024-09-14 02:11:47.157249

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: agm017882529).

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 agm017882529
data_agm017882529
_cell_length_a     6.40997
_cell_length_b     6.40809
_cell_length_c     6.40079
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       262.91648
_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
  Mn1 Mn 0.00721 0.48762 0.72660 1.00000
  Mn2 Mn 0.50721 0.51238 0.27340 1.00000
  Mn3 Mn 0.50721 0.01238 0.72660 1.00000
  Mn4 Mn 0.00721 0.98762 0.27340 1.00000
  Te1 Te 0.62047 0.11763 0.13481 1.00000
  Te2 Te 0.12047 0.88237 0.86519 1.00000
  Te3 Te 0.12047 0.38237 0.13481 1.00000
  Te4 Te 0.62047 0.61763 0.86519 1.00000
  As1 As 0.37452 0.37267 0.62200 1.00000
  As2 As 0.87452 0.62733 0.37800 1.00000
  As3 As 0.87452 0.12733 0.62200 1.00000
  As4 As 0.37452 0.87267 0.37800 1.00000
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