Mn23Te42
Alexandria ALEXAlex-ID: agm007756552 · Space group: P-1 (#2)
Basic Information
Formula
Mn23Te42
Alex-ID
agm007756552
Elements
2
Sites
65
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,682.63
ų
Cell a
9.0781
Å
Cell b
9.0660
Å
Cell c
20.8981
Å
α angle
82.08
°
β angle
88.89
°
γ angle
81.01
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Mn23Te42
Mn
23.00 · 35.4%
Te
42.00 · 64.6%
Energy & Stability
Energy above hull
0.0046
eV/atom
Formation energy
-0.2061
eV/atom
Corrected total energy
-356.2499
eV
Raw total energy
-356.2500
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
32.3872
Total magnetisation
74.4893
μB
Additional Information
Prototype ID
A23B42_0_spg2
Decomposition
MnTe2 Mn
Computed at
2025-01-05 20:33:50
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: agm007756552).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007756552
data_agm007756552
_cell_length_a 9.07814
_cell_length_b 9.06602
_cell_length_c 20.89809
_cell_angle_alpha 82.07656
_cell_angle_beta 88.89287
_cell_angle_gamma 81.01341
_cell_volume 1682.63247
_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 0.42671 0.00532 0.28380 1.00000
Mn2 Mn 0.76592 0.66635 0.28432 1.00000
Mn3 Mn 0.00000 0.00000 0.00000 1.00000
Mn4 Mn 0.04210 0.66648 0.14583 1.00000
Mn5 Mn 0.28020 0.99470 0.85568 1.00000
Mn6 Mn 0.90398 0.16724 0.21458 1.00000
Mn7 Mn 0.08905 0.32844 0.28486 1.00000
Mn8 Mn 0.32801 0.66579 0.00237 1.00000
Mn9 Mn 0.57329 0.99468 0.71620 1.00000
Mn10 Mn 0.38294 0.32789 0.14529 1.00000
Mn11 Mn 0.61706 0.67211 0.85471 1.00000
Mn12 Mn 0.86254 0.99934 0.57033 1.00000
Mn13 Mn 0.67199 0.33421 0.99763 1.00000
Mn14 Mn 0.91095 0.67156 0.71514 1.00000
Mn15 Mn 0.13746 0.00066 0.42967 1.00000
Mn16 Mn 0.71980 0.00530 0.14432 1.00000
Mn17 Mn 0.95790 0.33352 0.85417 1.00000
Mn18 Mn 0.19088 0.67199 0.56969 1.00000
Mn19 Mn 0.23408 0.33365 0.71568 1.00000
Mn20 Mn 0.47587 0.66651 0.42804 1.00000
Mn21 Mn 0.09602 0.83276 0.78542 1.00000
Mn22 Mn 0.52413 0.33349 0.57196 1.00000
Mn23 Mn 0.80912 0.32801 0.43031 1.00000
Te1 Te 0.46421 0.69893 0.29673 1.00000
Te2 Te 0.74279 0.69859 0.15456 1.00000
Te3 Te 0.02764 0.69653 0.01436 1.00000
Te4 Te 0.78264 0.35978 0.29837 1.00000
Te5 Te 0.43790 0.97345 0.41478 1.00000
Te6 Te 0.07808 0.36007 0.15206 1.00000
Te7 Te 0.31543 0.68369 0.86964 1.00000
Te8 Te 0.73085 0.97338 0.27741 1.00000
Te9 Te 0.12522 0.01750 0.29780 1.00000
Te10 Te 0.37108 0.35908 0.01417 1.00000
Te11 Te 0.60788 0.69187 0.72479 1.00000
Te12 Te 0.77781 0.63371 0.41551 1.00000
Te13 Te 0.02617 0.97285 0.13132 1.00000
Te14 Te 0.41689 0.02511 0.15377 1.00000
Te15 Te 0.65606 0.36554 0.86699 1.00000
Te16 Te 0.06537 0.63476 0.27583 1.00000
Te17 Te 0.89085 0.69418 0.58479 1.00000
Te18 Te 0.30107 0.97147 0.98606 1.00000
Te19 Te 0.69893 0.02853 0.01394 1.00000
Te20 Te 0.93463 0.36524 0.72417 1.00000
Te21 Te 0.34394 0.63446 0.13301 1.00000
Te22 Te 0.10915 0.30582 0.41521 1.00000
Te23 Te 0.17362 0.69441 0.44019 1.00000
Te24 Te 0.58311 0.97489 0.84623 1.00000
Te25 Te 0.97383 0.02715 0.86868 1.00000
Te26 Te 0.22219 0.36629 0.58449 1.00000
Te27 Te 0.62892 0.64092 0.98583 1.00000
Te28 Te 0.39212 0.30813 0.27521 1.00000
Te29 Te 0.87478 0.98250 0.70220 1.00000
Te30 Te 0.26915 0.02662 0.72259 1.00000
Te31 Te 0.50668 0.36007 0.44141 1.00000
Te32 Te 0.92192 0.63993 0.84794 1.00000
Te33 Te 0.68457 0.31631 0.13036 1.00000
Te34 Te 0.16201 0.97558 0.55951 1.00000
Te35 Te 0.56210 0.02655 0.58522 1.00000
Te36 Te 0.97236 0.30347 0.98564 1.00000
Te37 Te 0.21736 0.64022 0.70163 1.00000
Te38 Te 0.83799 0.02442 0.44049 1.00000
Te39 Te 0.25721 0.30141 0.84544 1.00000
Te40 Te 0.49332 0.63993 0.55859 1.00000
Te41 Te 0.53579 0.30107 0.70327 1.00000
Te42 Te 0.82638 0.30559 0.55981 1.00000
