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MnTl2AsO4

Alexandria ALEX

Alex-ID: agm004768356 · Space group: Fddd (#70)

Basic Information

Formula
MnTl2AsO4
Alex-ID
agm004768356
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
342.39
ų
Cell a
5.5145
Å
Cell b
6.3317
Å
Cell c
11.2366
Å
α angle
83.87
°
β angle
75.80
°
γ angle
64.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnTl2AsO4
Mn
2.00 · 12.5%
Tl
4.00 · 25.0%
As
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2487
eV/atom
Formation energy
-1.3096
eV/atom
Corrected total energy
-97.7218
eV
Raw total energy
-88.7417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
3.5449
Total magnetisation
9.6142
μB

Additional Information

Prototype ID

ABC2D4_489_spg70

Decomposition

Mn(AsO2)2 Tl3AsO4 MnO As

Computed at

2022-07-18 22:15:00.375853

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: agm004768356).

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 agm004768356
data_agm004768356
_cell_length_a     5.51448
_cell_length_b     6.33169
_cell_length_c     11.23661
_cell_angle_alpha  83.86594
_cell_angle_beta   75.79569
_cell_angle_gamma  64.18496
_cell_volume       342.38572
_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 0.75000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.15198 1.00000 0.69603 1.00000
  Tl2 Tl 0.84802 0.00000 0.30397 1.00000
  Tl3 Tl 0.59802 0.50000 0.80397 1.00000
  Tl4 Tl 0.90198 0.50000 0.19603 1.00000
  As1 As 0.25000 0.50000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.00000 1.00000
  O1 O 0.33878 0.83212 0.08617 1.00000
  O2 O 0.25706 0.16788 0.91383 1.00000
  O3 O 0.82910 0.83212 0.91383 1.00000
  O4 O 0.57506 0.16788 0.08617 1.00000
  O5 O 0.41122 0.66788 0.41383 1.00000
  O6 O 0.49294 0.33212 0.58617 1.00000
  O7 O 0.92090 0.66788 0.58617 1.00000
  O8 O 0.17494 0.33212 0.41383 1.00000
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