Ca3Mn2(Ge2O7)2

Alexandria ALEX

Alex-ID: agm009384308 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ca3Mn2(Ge2O7)2

Alex-ID

agm009384308

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

297.88

Å³

Cell a

5.1930

Cell b

7.9365

Cell c

8.1204

α angle

116.78

β angle

94.32

γ angle

88.87

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca3Mn2(Ge2O7)2

3.00 · 13.0%

2.00 · 8.7%

4.00 · 17.4%

14.00 · 60.9%

Energy & Stability

Energy above hull

0.0078

eV/atom

Formation energy

-2.5082

eV/atom

Corrected total energy

-169.9189

Raw total energy

-156.7251

Electronic Structure

Indirect band gap

1.5740

Direct band gap

1.6683

DOS at Fermi level

0.0000

Total magnetisation

8.0000

μB

Additional Information

Prototype ID

A2B3C4D14_40_spg5

Decomposition

Ca3Mn2(Ge2O7)2

Computed at

2024-12-22 17:44:31

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: agm009384308).

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 agm009384308
data_agm009384308
_cell_length_a     5.19299
_cell_length_b     7.93649
_cell_length_c     8.12041
_cell_angle_alpha  116.78450
_cell_angle_beta   94.32244
_cell_angle_gamma  88.86937
_cell_volume       297.87940
_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
  Ca1 Ca 0.00732 0.55388 0.99931 1.00000
  Ca2 Ca 0.99434 0.41767 0.39561 1.00000
  Ca3 Ca 0.99534 0.01913 0.59797 1.00000
  Mn1 Mn 0.00201 0.97930 0.98989 1.00000
  Mn2 Mn 0.51542 0.20609 0.00964 1.00000
  Ge1 Ge 0.52038 0.74924 0.73783 1.00000
  Ge2 Ge 0.44404 0.03112 0.25417 1.00000
  Ge3 Ge 0.46987 0.33355 0.67513 1.00000
  Ge4 Ge 0.53610 0.67366 0.32448 1.00000
  O1 O 0.23018 0.84816 0.09524 1.00000
  O2 O 0.22636 0.19941 0.14954 1.00000
  O3 O 0.29452 0.92633 0.77883 1.00000
  O4 O 0.70037 0.14399 0.20261 1.00000
  O5 O 0.80095 0.09688 0.86440 1.00000
  O6 O 0.76271 0.76008 0.90573 1.00000
  O7 O 0.79979 0.32722 0.65841 1.00000
  O8 O 0.20565 0.64728 0.32388 1.00000
  O9 O 0.65534 0.89406 0.34329 1.00000
  O10 O 0.70511 0.48617 0.16190 1.00000
  O11 O 0.70595 0.69306 0.53922 1.00000
  O12 O 0.28446 0.16149 0.46945 1.00000
  O13 O 0.32230 0.31259 0.85383 1.00000
  O14 O 0.32149 0.53961 0.66964 1.00000

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