MnTe4(H3N)2

Alexandria ALEX

Alex-ID: agm006696512 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

MnTe4(H3N)2

Alex-ID

agm006696512

Elements

Sites

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

516.13

Å³

Cell a

11.7141

Cell b

6.6434

Cell c

6.7891

α angle

77.66

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MnTe4(H3N)2

2.00 · 7.7%

8.00 · 30.8%

12.00 · 46.2%

4.00 · 15.4%

Energy & Stability

Energy above hull

0.0285

eV/atom

Formation energy

-0.3620

eV/atom

Corrected total energy

-123.5709

Raw total energy

-123.5709

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0034

DOS at Fermi level

3.7097

Total magnetisation

8.4894

μB

Additional Information

Prototype ID

AB2C4D6_76_spg4

Decomposition

MnTe4(H3N)6 MnTe2 Te

Computed at

2024-08-26 10:01:10.271417

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: agm006696512).

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 agm006696512
data_agm006696512
_cell_length_a     11.71405
_cell_length_b     6.64341
_cell_length_c     6.78914
_cell_angle_alpha  77.65958
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       516.13215
_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 0.27137 0.34530 0.54635 1.00000
  Mn2 Mn 0.77137 0.65470 0.45365 1.00000
  Te1 Te 0.18735 0.11386 0.88652 1.00000
  Te2 Te 0.68735 0.88614 0.11348 1.00000
  Te3 Te 0.94677 0.17854 0.87787 1.00000
  Te4 Te 0.44677 0.82146 0.12213 1.00000
  Te5 Te 0.93926 0.62077 0.73674 1.00000
  Te6 Te 0.43926 0.37923 0.26326 1.00000
  Te7 Te 0.46102 0.14795 0.68976 1.00000
  Te8 Te 0.96102 0.85205 0.31024 1.00000
  H1 H 0.18847 0.69944 0.63862 1.00000
  H2 H 0.68847 0.30056 0.36138 1.00000
  H3 H 0.31104 0.64648 0.75406 1.00000
  H4 H 0.81104 0.35352 0.24594 1.00000
  H5 H 0.30928 0.76087 0.51474 1.00000
  H6 H 0.80928 0.23913 0.48526 1.00000
  H7 H 0.08645 0.48769 0.32109 1.00000
  H8 H 0.58645 0.51231 0.67891 1.00000
  H9 H 0.15548 0.32157 0.21206 1.00000
  H10 H 0.65548 0.67843 0.78794 1.00000
  H11 H 0.07167 0.23648 0.40667 1.00000
  H12 H 0.57167 0.76352 0.59333 1.00000
  N1 N 0.26986 0.64840 0.62026 1.00000
  N2 N 0.76986 0.35160 0.37974 1.00000
  N3 N 0.13014 0.34933 0.34945 1.00000
  N4 N 0.63014 0.65067 0.65055 1.00000

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