NaCa8ErZr10(GeO5)10

Alexandria ALEX

Alex-ID: agm010346827 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

NaCa8ErZr10(GeO5)10

Alex-ID

agm010346827

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,107.76

Å³

Cell a

5.8251

Cell b

7.9988

Cell c

25.1656

α angle

81.32

β angle

87.05

γ angle

72.88

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaCa8ErZr10(GeO5)10

1.00 · 1.3%

8.00 · 10.0%

1.00 · 1.3%

10.00 · 12.5%

50.00 · 62.5%

Energy & Stability

Energy above hull

0.0175

eV/atom

Formation energy

-3.1276

eV/atom

Corrected total energy

-651.6749

Raw total energy

-616.5604

Electronic Structure

Indirect band gap

3.6475

Direct band gap

3.6729

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC8D10E10F50_0_spg1

Decomposition

Ca3Er2(GeO4)3 CaGeO3 CaZrGe2O7 Na2CaZr2(GeO4)3 ZrO2

Computed at

2024-09-03 15:28:14.384187

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: agm010346827).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010346827
data_agm010346827
_cell_length_a     5.82511
_cell_length_b     7.99878
_cell_length_c     25.16562
_cell_angle_alpha  81.32115
_cell_angle_beta   87.04637
_cell_angle_gamma  72.88240
_cell_volume       1107.75777
_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 0.41382 0.72614 0.02750 1.00000
  Ca1 Ca 0.18239 0.47673 0.17054 1.00000
  Ca2 Ca 0.78520 0.66520 0.37213 1.00000
  Ca3 Ca 0.38206 0.86120 0.57209 1.00000
  Ca4 Ca 0.97914 0.06397 0.77321 1.00000
  Ca5 Ca 0.01951 0.93946 0.22633 1.00000
  Ca6 Ca 0.61905 0.13312 0.42645 1.00000
  Ca7 Ca 0.21375 0.33304 0.62485 1.00000
  Ca8 Ca 0.79380 0.56080 0.81766 1.00000
  Er1 Er 0.59136 0.24188 0.98503 1.00000
  Zr1 Zr 0.60787 0.69963 0.20049 1.00000
  Zr2 Zr 0.30737 0.10125 0.10230 1.00000
  Zr3 Zr 0.20211 0.89894 0.39952 1.00000
  Zr4 Zr 0.90518 0.30002 0.29985 1.00000
  Zr5 Zr 0.79760 0.09705 0.59891 1.00000
  Zr6 Zr 0.50062 0.49745 0.49897 1.00000
  Zr7 Zr 0.39631 0.29818 0.79990 1.00000
  Zr8 Zr 0.09834 0.69541 0.69794 1.00000
  Zr9 Zr 0.98865 0.50666 0.00189 1.00000
  Zr10 Zr 0.69323 0.90163 0.90105 1.00000
  Ge1 Ge 0.91270 0.84889 0.08573 1.00000
  Ge2 Ge 0.50714 0.03461 0.28735 1.00000
  Ge3 Ge 0.70028 0.36391 0.11537 1.00000
  Ge4 Ge 0.10420 0.23145 0.48668 1.00000
  Ge5 Ge 0.30007 0.56638 0.31215 1.00000
  Ge6 Ge 0.70124 0.42981 0.68528 1.00000
  Ge7 Ge 0.89709 0.76235 0.51202 1.00000
  Ge8 Ge 0.29884 0.62945 0.88720 1.00000
  Ge9 Ge 0.49240 0.96004 0.71265 1.00000
  Ge10 Ge 0.08747 0.17366 0.91490 1.00000
  O1 O 0.49622 0.24544 0.13959 1.00000
  O2 O 0.26493 0.28592 0.03333 1.00000
  O3 O 0.10544 0.43821 0.33494 1.00000
  O4 O 0.03127 0.63258 0.06764 1.00000
  O5 O 0.88768 0.79555 0.15739 1.00000
  O6 O 0.99603 0.26236 0.13887 1.00000
  O7 O 0.87346 0.48005 0.23017 1.00000
  O8 O 0.70068 0.63528 0.53435 1.00000
  O9 O 0.66532 0.82691 0.26650 1.00000
  O10 O 0.63911 0.99500 0.05762 1.00000
  O11 O 0.49749 0.98086 0.35903 1.00000
  O12 O 0.71658 0.39470 0.04327 1.00000
  O13 O 0.59544 0.46739 0.33591 1.00000
  O14 O 0.55205 0.57380 0.13528 1.00000
  O15 O 0.46497 0.67582 0.42946 1.00000
  O16 O 0.29504 0.83299 0.73499 1.00000
  O17 O 0.34567 0.92270 0.17068 1.00000
  O18 O 0.26028 0.02304 0.46604 1.00000
  O19 O 0.21146 0.13088 0.26392 1.00000
  O20 O 0.09373 0.17829 0.55830 1.00000
  O21 O 0.30868 0.62213 0.24063 1.00000
  O22 O 0.19139 0.66201 0.53627 1.00000
  O23 O 0.14427 0.77313 0.33395 1.00000
  O24 O 0.06135 0.87520 0.62911 1.00000
  O25 O 0.89857 0.03802 0.93783 1.00000
  O26 O 0.13279 0.95565 0.06602 1.00000
  O27 O 0.94087 0.12318 0.37007 1.00000
  O28 O 0.85835 0.22178 0.66466 1.00000
  O29 O 0.80934 0.33089 0.46276 1.00000
  O30 O 0.69201 0.37608 0.75663 1.00000
  O31 O 0.90736 0.81732 0.44050 1.00000
  O32 O 0.78442 0.85146 0.73836 1.00000
  O33 O 0.74077 0.96970 0.53345 1.00000
  O34 O 0.66216 0.07620 0.83023 1.00000
  O35 O 0.70245 0.16291 0.26528 1.00000
  O36 O 0.53634 0.31913 0.56898 1.00000
  O37 O 0.46618 0.44447 0.85680 1.00000
  O38 O 0.40615 0.53064 0.66130 1.00000
  O39 O 0.30429 0.53893 0.95665 1.00000
  O40 O 0.50527 0.01523 0.64118 1.00000
  O41 O 0.39199 0.09575 0.93676 1.00000
  O42 O 0.33829 0.16549 0.73514 1.00000
  O43 O 0.30000 0.35882 0.46413 1.00000
  O44 O 0.13227 0.51598 0.76682 1.00000
  O45 O 0.99931 0.72931 0.86495 1.00000
  O46 O 0.09804 0.22895 0.84365 1.00000
  O47 O 0.90648 0.36345 0.94232 1.00000
  O48 O 0.89561 0.55855 0.66260 1.00000
  O49 O 0.73913 0.72767 0.97075 1.00000
  O50 O 0.47420 0.77591 0.86899 1.00000

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