Er3PuMn4(GeO9)2

Alexandria ALEX

Alex-ID: agm010873687 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

Er3PuMn4(GeO9)2

Alex-ID

agm010873687

Elements

Sites

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

688.47

Å³

Cell a

11.1525

Cell b

5.0068

Cell c

12.3545

α angle

86.37

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Er3PuMn4(GeO9)2

6.00 · 10.7%

2.00 · 3.6%

8.00 · 14.3%

4.00 · 7.1%

36.00 · 64.3%

Energy & Stability

Energy above hull

0.0800

eV/atom

Formation energy

-2.6792

eV/atom

Corrected total energy

-476.3974

Raw total energy

-437.6682

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0175

DOS at Fermi level

13.5970

Total magnetisation

-20.4544

μB

Additional Information

Prototype ID

AB2C3D4E18_0_spg4

Decomposition

ErMn2(GeO3)4 Er2Ge2O7 ErMn2O5 PuMnO4 PuO3

Computed at

2024-07-12 12:54:31.251586

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: agm010873687).

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 agm010873687
data_agm010873687
_cell_length_a     11.15253
_cell_length_b     5.00676
_cell_length_c     12.35452
_cell_angle_alpha  86.37096
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       688.46929
_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
  Er1 Er 0.36213 0.80337 0.56610 1.00000
  Er2 Er 0.86213 0.19663 0.43390 1.00000
  Er3 Er 0.63516 0.76165 0.06768 1.00000
  Er4 Er 0.13516 0.23835 0.93232 1.00000
  Er5 Er 0.36506 0.73990 0.92921 1.00000
  Er6 Er 0.86506 0.26010 0.07079 1.00000
  Pu1 Pu 0.63541 0.68972 0.43562 1.00000
  Pu2 Pu 0.13541 0.31028 0.56438 1.00000
  Mn1 Mn 0.83234 0.57161 0.65417 1.00000
  Mn2 Mn 0.33234 0.42839 0.34583 1.00000
  Mn3 Mn 0.16849 0.93401 0.34586 1.00000
  Mn4 Mn 0.66849 0.06599 0.65414 1.00000
  Mn5 Mn 0.82716 0.90921 0.85749 1.00000
  Mn6 Mn 0.32716 0.09079 0.14251 1.00000
  Mn7 Mn 0.17160 0.59132 0.14355 1.00000
  Mn8 Mn 0.67160 0.40868 0.85645 1.00000
  Ge1 Ge 0.59566 0.19240 0.24746 1.00000
  Ge2 Ge 0.09566 0.80760 0.75254 1.00000
  Ge3 Ge 0.40235 0.31589 0.75042 1.00000
  Ge4 Ge 0.90235 0.68411 0.24958 1.00000
  O1 O 0.83532 0.77194 0.37392 1.00000
  O2 O 0.33532 0.22806 0.62608 1.00000
  O3 O 0.16506 0.71632 0.63045 1.00000
  O4 O 0.66506 0.28368 0.36955 1.00000
  O5 O 0.78678 0.57704 0.94587 1.00000
  O6 O 0.28678 0.42296 0.05413 1.00000
  O7 O 0.21254 0.92314 0.05442 1.00000
  O8 O 0.71254 0.07686 0.94558 1.00000
  O9 O 0.95615 0.42904 0.56228 1.00000
  O10 O 0.45615 0.57096 0.43772 1.00000
  O11 O 0.05358 0.07457 0.44312 1.00000
  O12 O 0.55358 0.92543 0.55688 1.00000
  O13 O 0.60443 0.83667 0.26032 1.00000
  O14 O 0.10443 0.16333 0.73968 1.00000
  O15 O 0.39416 0.66862 0.74439 1.00000
  O16 O 0.89416 0.33138 0.25561 1.00000
  O17 O 0.93976 0.72534 0.75765 1.00000
  O18 O 0.43976 0.27466 0.24235 1.00000
  O19 O 0.05863 0.77304 0.24403 1.00000
  O20 O 0.55863 0.22696 0.75597 1.00000
  O21 O 0.78491 0.91225 0.56446 1.00000
  O22 O 0.28491 0.08775 0.43554 1.00000
  O23 O 0.21690 0.58527 0.43717 1.00000
  O24 O 0.71690 0.41473 0.56283 1.00000
  O25 O 0.95140 0.06206 0.93252 1.00000
  O26 O 0.45140 0.93794 0.06748 1.00000
  O27 O 0.04884 0.43797 0.06692 1.00000
  O28 O 0.54884 0.56203 0.93308 1.00000
  O29 O 0.82916 0.83099 0.13507 1.00000
  O30 O 0.32916 0.16901 0.86493 1.00000
  O31 O 0.16767 0.66922 0.86762 1.00000
  O32 O 0.66767 0.33078 0.13238 1.00000
  O33 O 0.70903 0.72556 0.75756 1.00000
  O34 O 0.20903 0.27444 0.24244 1.00000
  O35 O 0.29033 0.77387 0.24298 1.00000
  O36 O 0.79033 0.22613 0.75702 1.00000

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