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NaTiMn(As2O7)2

Alexandria ALEX

Alex-ID: agm011028522 · Space group: P1 (#1)

Basic Information

Formula
NaTiMn(As2O7)2
Alex-ID
agm011028522
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
304.33
ų
Cell a
5.0631
Å
Cell b
7.5820
Å
Cell c
8.4000
Å
α angle
86.88
°
β angle
88.28
°
γ angle
70.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTiMn(As2O7)2
Na
1.00 · 4.8%
Ti
1.00 · 4.8%
Mn
1.00 · 4.8%
As
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-2.0057
eV/atom
Corrected total energy
-148.5155
eV
Raw total energy
-137.0026
eV

Electronic Structure

Indirect band gap
1.4817
eV
Direct band gap
1.5385
eV
DOS at Fermi level
-0.0002
Total magnetisation
3.9995
μB

Additional Information

Prototype ID

ABCD4E14_10_spg1

Decomposition

NaMnAs2O7 NaTi2(AsO4)3 TiO4 Na7As11O31 Mn(AsO3)2

Computed at

2024-04-08 19:01:41

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: agm011028522).

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 agm011028522
data_agm011028522
_cell_length_a     5.06306
_cell_length_b     7.58196
_cell_length_c     8.40000
_cell_angle_alpha  86.87707
_cell_angle_beta   88.27843
_cell_angle_gamma  70.95583
_cell_volume       304.33081
_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
  Na1 Na 0.48069 0.83687 0.36886 1.00000
  Ti1 Ti 0.20866 0.29013 0.49932 1.00000
  Mn1 Mn 0.77400 0.73826 0.99091 1.00000
  As1 As 0.39367 0.49622 0.15800 1.00000
  As2 As 0.20492 0.91157 0.77332 1.00000
  As3 As 0.79561 0.10503 0.27075 1.00000
  As4 As 0.59317 0.50567 0.68308 1.00000
  O1 O 0.08858 0.15234 0.32067 1.00000
  O2 O 0.13789 0.11065 0.65513 1.00000
  O3 O 0.15145 0.55835 0.01346 1.00000
  O4 O 0.26031 0.48093 0.34704 1.00000
  O5 O 0.36759 0.38155 0.66882 1.00000
  O6 O 0.57735 0.11718 0.43557 1.00000
  O7 O 0.60839 0.26535 0.11666 1.00000
  O8 O 0.38873 0.74590 0.62838 1.00000
  O9 O 0.39556 0.90618 0.93767 1.00000
  O10 O 0.60404 0.63134 0.17206 1.00000
  O11 O 0.71658 0.50687 0.86420 1.00000
  O12 O 0.82661 0.46344 0.52580 1.00000
  O13 O 0.86430 0.89291 0.19674 1.00000
  O14 O 0.89527 0.87564 0.81513 1.00000
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