K9Mn2Te7
Alexandria ALEXAlex-ID: agm007990575 · Space group: P2_13 (#198)
Basic Information
Formula
K9Mn2Te7
Alex-ID
agm007990575
Elements
3
Sites
72
Space group
P2_13 (#198)
Crystal system
cubic
Volume
2,807.08
ų
Cell a
14.1065
Å
Cell b
14.1065
Å
Cell c
14.1065
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K9Mn2Te7
K
36.00 · 50.0%
Mn
8.00 · 11.1%
Te
28.00 · 38.9%
Energy & Stability
Energy above hull
0.0286
eV/atom
Formation energy
-0.8394
eV/atom
Corrected total energy
-261.4376
eV
Raw total energy
-261.4376
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.8470
Total magnetisation
35.9997
μB
Additional Information
Prototype ID
A2B7C9_0_spg205
Decomposition
K2MnTe2 K6MnTe4 KTe
Computed at
2024-11-05 12:45:01.130020
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: agm007990575).
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 agm007990575
data_agm007990575
_cell_length_a 14.10646
_cell_length_b 14.10646
_cell_length_c 14.10646
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2807.07808
_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
K1 K 0.83125 0.00479 0.30251 1.00000
K2 K 0.30251 0.83125 0.00479 1.00000
K3 K 0.00479 0.30251 0.83125 1.00000
K4 K 0.49521 0.69749 0.33125 1.00000
K5 K 0.80251 0.66875 0.99521 1.00000
K6 K 0.99521 0.80251 0.66875 1.00000
K7 K 0.19749 0.16875 0.50479 1.00000
K8 K 0.69749 0.33125 0.49521 1.00000
K9 K 0.50479 0.19749 0.16875 1.00000
K10 K 0.33125 0.49521 0.69749 1.00000
K11 K 0.16875 0.50479 0.19749 1.00000
K12 K 0.66875 0.99521 0.80251 1.00000
K13 K 0.17827 0.03730 0.79636 1.00000
K14 K 0.79636 0.17827 0.03730 1.00000
K15 K 0.03730 0.79636 0.17827 1.00000
K16 K 0.46270 0.20364 0.67827 1.00000
K17 K 0.29636 0.32173 0.96270 1.00000
K18 K 0.96270 0.29636 0.32173 1.00000
K19 K 0.70364 0.82173 0.53730 1.00000
K20 K 0.20364 0.67827 0.46270 1.00000
K21 K 0.53730 0.70364 0.82173 1.00000
K22 K 0.67827 0.46270 0.20364 1.00000
K23 K 0.82173 0.53730 0.70364 1.00000
K24 K 0.32173 0.96270 0.29636 1.00000
K25 K 0.42197 0.42197 0.42197 1.00000
K26 K 0.07803 0.57803 0.92197 1.00000
K27 K 0.92197 0.07803 0.57803 1.00000
K28 K 0.57803 0.92197 0.07803 1.00000
K29 K 0.24462 0.24462 0.24462 1.00000
K30 K 0.25538 0.75538 0.74462 1.00000
K31 K 0.74462 0.25538 0.75538 1.00000
K32 K 0.75538 0.74462 0.25538 1.00000
K33 K 0.05294 0.05294 0.05294 1.00000
K34 K 0.44706 0.94706 0.55294 1.00000
K35 K 0.55294 0.44706 0.94706 1.00000
K36 K 0.94706 0.55294 0.44706 1.00000
Mn1 Mn 0.57355 0.57355 0.57355 1.00000
Mn2 Mn 0.92645 0.42645 0.07355 1.00000
Mn3 Mn 0.07355 0.92645 0.42645 1.00000
Mn4 Mn 0.42645 0.07355 0.92645 1.00000
Mn5 Mn 0.89325 0.89325 0.89325 1.00000
Mn6 Mn 0.60675 0.10675 0.39325 1.00000
Mn7 Mn 0.39325 0.60675 0.10675 1.00000
Mn8 Mn 0.10675 0.39325 0.60675 1.00000
Te1 Te 0.91514 0.06961 0.82678 1.00000
Te2 Te 0.82678 0.91514 0.06961 1.00000
Te3 Te 0.06961 0.82678 0.91514 1.00000
Te4 Te 0.43039 0.17322 0.41514 1.00000
Te5 Te 0.32678 0.58486 0.93039 1.00000
Te6 Te 0.93039 0.32678 0.58486 1.00000
Te7 Te 0.67322 0.08486 0.56961 1.00000
Te8 Te 0.17322 0.41514 0.43039 1.00000
Te9 Te 0.56961 0.67322 0.08486 1.00000
Te10 Te 0.41514 0.43039 0.17322 1.00000
Te11 Te 0.08486 0.56961 0.67322 1.00000
Te12 Te 0.58486 0.93039 0.32678 1.00000
Te13 Te 0.07507 0.06736 0.30667 1.00000
Te14 Te 0.30667 0.07507 0.06736 1.00000
Te15 Te 0.06736 0.30667 0.07507 1.00000
Te16 Te 0.43264 0.69333 0.57507 1.00000
Te17 Te 0.80667 0.42493 0.93264 1.00000
Te18 Te 0.93264 0.80667 0.42493 1.00000
Te19 Te 0.19333 0.92493 0.56736 1.00000
Te20 Te 0.69333 0.57507 0.43264 1.00000
Te21 Te 0.56736 0.19333 0.92493 1.00000
Te22 Te 0.57507 0.43264 0.69333 1.00000
Te23 Te 0.92493 0.56736 0.19333 1.00000
Te24 Te 0.42493 0.93264 0.80667 1.00000
Te25 Te 0.78073 0.78073 0.78073 1.00000
Te26 Te 0.71927 0.21927 0.28073 1.00000
Te27 Te 0.28073 0.71927 0.21927 1.00000
Te28 Te 0.21927 0.28073 0.71927 1.00000
