MnTl2As4(HO2)8

Alexandria ALEX

Alex-ID: agm006306258 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

MnTl2As4(HO2)8

Alex-ID

agm006306258

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

440.11

Å³

Cell a

7.3772

Cell b

7.9319

Cell c

7.9963

α angle

80.08

β angle

72.96

γ angle

84.35

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MnTl2As4(HO2)8

1.00 · 3.2%

2.00 · 6.5%

4.00 · 12.9%

8.00 · 25.8%

16.00 · 51.6%

Energy & Stability

Energy above hull

0.0086

eV/atom

Formation energy

-1.5644

eV/atom

Corrected total energy

-186.2462

Raw total energy

-173.3287

Electronic Structure

Indirect band gap

2.8089

Direct band gap

2.8482

DOS at Fermi level

0.0000

Total magnetisation

5.0000

μB

Additional Information

Prototype ID

AB2C4D8E16_1_spg2

Decomposition

TlAsO3 Mn(AsO3)2 H2O

Computed at

2025-02-05 10:50:49

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: agm006306258).

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 agm006306258
data_agm006306258
_cell_length_a     7.37721
_cell_length_b     7.93194
_cell_length_c     7.99630
_cell_angle_alpha  80.07719
_cell_angle_beta   72.96365
_cell_angle_gamma  84.34700
_cell_volume       440.11056
_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 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.85303 0.25207 0.20748 1.00000
  Tl2 Tl 0.14697 0.74793 0.79252 1.00000
  As1 As 0.24907 0.81797 0.25554 1.00000
  As2 As 0.75093 0.18203 0.74446 1.00000
  As3 As 0.67552 0.72257 0.26710 1.00000
  As4 As 0.32448 0.27743 0.73290 1.00000
  H1 H 0.94552 0.73541 0.43188 1.00000
  H2 H 0.05448 0.26459 0.56812 1.00000
  H3 H 0.75802 0.94003 0.02291 1.00000
  H4 H 0.24198 0.05997 0.97709 1.00000
  H5 H 0.36376 0.31094 0.34958 1.00000
  H6 H 0.63624 0.68906 0.65042 1.00000
  H7 H 0.37469 0.18534 0.21037 1.00000
  H8 H 0.62531 0.81466 0.78963 1.00000
  O1 O 0.26203 0.02591 0.15734 1.00000
  O2 O 0.73797 0.97409 0.84266 1.00000
  O3 O 0.05865 0.79496 0.44627 1.00000
  O4 O 0.94135 0.20504 0.55373 1.00000
  O5 O 0.26318 0.67313 0.12016 1.00000
  O6 O 0.73682 0.32687 0.87984 1.00000
  O7 O 0.43051 0.77778 0.36968 1.00000
  O8 O 0.56949 0.22222 0.63032 1.00000
  O9 O 0.76466 0.65685 0.44007 1.00000
  O10 O 0.23534 0.34315 0.55993 1.00000
  O11 O 0.77996 0.91299 0.14991 1.00000
  O12 O 0.22004 0.08701 0.85009 1.00000
  O13 O 0.69288 0.58072 0.12709 1.00000
  O14 O 0.30712 0.41928 0.87291 1.00000
  O15 O 0.43416 0.28580 0.22850 1.00000
  O16 O 0.56584 0.71420 0.77150 1.00000

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