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MgMnAs2O7

Alexandria ALEX

Alex-ID: agm021687041 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
MgMnAs2O7
Alex-ID
agm021687041
Elements
4
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
279.59
ų
Cell a
5.5384
Å
Cell b
6.8817
Å
Cell c
7.8010
Å
α angle
82.33
°
β angle
84.46
°
γ angle
71.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgMnAs2O7
Mg
2.00 · 9.1%
Mn
2.00 · 9.1%
As
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-2.1015
eV/atom
Corrected total energy
-155.7736
eV
Raw total energy
-142.5799
eV

Electronic Structure

Indirect band gap
1.7320
eV
Direct band gap
2.0298
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC2D7_71_spg2

Decomposition

Mg2Mn(AsO4)2 Mn(AsO3)2

Computed at

2025-02-21 18:58:15

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: agm021687041).

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 agm021687041
data_agm021687041
_cell_length_a     5.53837
_cell_length_b     6.88169
_cell_length_c     7.80103
_cell_angle_alpha  82.33448
_cell_angle_beta   84.46187
_cell_angle_gamma  71.89224
_cell_volume       279.59394
_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
  Mg1 Mg 0.32720 0.15240 0.14597 1.00000
  Mg2 Mg 0.67280 0.84760 0.85403 1.00000
  Mn1 Mn 0.29809 0.66073 0.65044 1.00000
  Mn2 Mn 0.70191 0.33927 0.34956 1.00000
  As1 As 0.23689 0.68288 0.10062 1.00000
  As2 As 0.76311 0.31712 0.89938 1.00000
  As3 As 0.22001 0.18456 0.57643 1.00000
  As4 As 0.77999 0.81544 0.42357 1.00000
  O1 O 0.03702 0.71344 0.94147 1.00000
  O2 O 0.96298 0.28656 0.05853 1.00000
  O3 O 0.40445 0.85672 0.07305 1.00000
  O4 O 0.59555 0.14328 0.92695 1.00000
  O5 O 0.41322 0.43260 0.15903 1.00000
  O6 O 0.58678 0.56740 0.84097 1.00000
  O7 O 0.61752 0.64097 0.42928 1.00000
  O8 O 0.38248 0.35903 0.57072 1.00000
  O9 O 0.09905 0.18406 0.38239 1.00000
  O10 O 0.90095 0.81594 0.61761 1.00000
  O11 O 0.92401 0.27298 0.69168 1.00000
  O12 O 0.07599 0.72702 0.30832 1.00000
  O13 O 0.62266 0.05288 0.32713 1.00000
  O14 O 0.37734 0.94712 0.67287 1.00000
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