NaCa8PuHf10(SiO5)10

Alexandria ALEX

Alex-ID: agm010342023 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

NaCa8PuHf10(SiO5)10

Alex-ID

agm010342023

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,043.55

Å³

Cell a

5.6470

Cell b

7.8251

Cell c

25.0345

α angle

81.38

β angle

86.53

γ angle

72.60

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaCa8PuHf10(SiO5)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

0.0116

eV/atom

Formation energy

-3.6233

eV/atom

Corrected total energy

-723.2072

Raw total energy

-688.0927

Electronic Structure

Indirect band gap

0.0327

Direct band gap

0.0379

DOS at Fermi level

7.3509

Total magnetisation

5.0000

μB

Additional Information

Prototype ID

ABC8D10E10F50_0_spg1

Decomposition

Na2HfSi2O7 CaHfSi2O7 CaSiO3 Pu2Hf2O7 HfO2

Computed at

2024-08-24 23:55:05.149483

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: agm010342023).

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 agm010342023
data_agm010342023
_cell_length_a     5.64696
_cell_length_b     7.82513
_cell_length_c     25.03446
_cell_angle_alpha  81.38092
_cell_angle_beta   86.52768
_cell_angle_gamma  72.60175
_cell_volume       1043.54928
_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 0.39654 0.75358 0.02368 1.00000
  Ca1 Ca 0.18717 0.46949 0.17175 1.00000
  Ca2 Ca 0.79427 0.65571 0.37511 1.00000
  Ca3 Ca 0.39271 0.85555 0.57414 1.00000
  Ca4 Ca 0.98976 0.05767 0.77356 1.00000
  Ca5 Ca 0.00625 0.94409 0.22568 1.00000
  Ca6 Ca 0.60570 0.14449 0.42343 1.00000
  Ca7 Ca 0.20430 0.34396 0.62271 1.00000
  Ca8 Ca 0.79650 0.55531 0.81911 1.00000
  Pu1 Pu 0.60663 0.23001 0.98596 1.00000
  Hf1 Hf 0.60297 0.69831 0.20125 1.00000
  Hf2 Hf 0.29516 0.09808 0.10300 1.00000
  Hf3 Hf 0.20048 0.89925 0.39997 1.00000
  Hf4 Hf 0.90375 0.29954 0.29990 1.00000
  Hf5 Hf 0.79928 0.09835 0.59936 1.00000
  Hf6 Hf 0.50080 0.49840 0.49934 1.00000
  Hf7 Hf 0.39956 0.29898 0.79949 1.00000
  Hf8 Hf 0.10082 0.69763 0.69850 1.00000
  Hf9 Hf 0.99108 0.51337 0.00146 1.00000
  Hf10 Hf 0.70105 0.89612 0.89912 1.00000
  Si1 Si 0.90143 0.84244 0.08743 1.00000
  Si2 Si 0.50492 0.03181 0.28812 1.00000
  Si3 Si 0.69758 0.36610 0.11475 1.00000
  Si4 Si 0.10386 0.23078 0.48707 1.00000
  Si5 Si 0.29851 0.56682 0.31279 1.00000
  Si6 Si 0.70296 0.43061 0.68608 1.00000
  Si7 Si 0.89692 0.76601 0.51216 1.00000
  Si8 Si 0.30454 0.62571 0.88734 1.00000
  Si9 Si 0.49547 0.96529 0.71204 1.00000
  Si10 Si 0.09655 0.17316 0.91231 1.00000
  O1 O 0.50863 0.24312 0.13314 1.00000
  O2 O 0.26041 0.28440 0.03430 1.00000
  O3 O 0.11814 0.43738 0.33156 1.00000
  O4 O 0.03170 0.64868 0.06405 1.00000
  O5 O 0.88441 0.78655 0.15431 1.00000
  O6 O 0.98036 0.26921 0.13798 1.00000
  O7 O 0.87245 0.47940 0.23173 1.00000
  O8 O 0.71529 0.63718 0.53049 1.00000
  O9 O 0.65091 0.84299 0.26284 1.00000
  O10 O 0.62391 0.95803 0.06301 1.00000
  O11 O 0.49529 0.97553 0.35497 1.00000
  O12 O 0.71944 0.40837 0.04754 1.00000
  O13 O 0.58341 0.47138 0.33478 1.00000
  O14 O 0.55928 0.55583 0.13973 1.00000
  O15 O 0.46527 0.67628 0.43097 1.00000
  O16 O 0.31372 0.83633 0.73036 1.00000
  O17 O 0.33585 0.91931 0.16976 1.00000
  O18 O 0.24980 0.04147 0.46204 1.00000
  O19 O 0.22002 0.12437 0.26629 1.00000
  O20 O 0.09301 0.17520 0.55393 1.00000
  O21 O 0.30804 0.62445 0.24607 1.00000
  O22 O 0.18111 0.66931 0.53447 1.00000
  O23 O 0.15311 0.75533 0.33845 1.00000
  O24 O 0.06543 0.87677 0.63040 1.00000
  O25 O 0.92367 0.03614 0.92943 1.00000
  O26 O 0.08278 0.97023 0.06927 1.00000
  O27 O 0.93834 0.12283 0.36895 1.00000
  O28 O 0.84930 0.24129 0.66110 1.00000
  O29 O 0.81952 0.32633 0.46487 1.00000
  O30 O 0.69254 0.37462 0.75284 1.00000
  O31 O 0.90724 0.82339 0.44546 1.00000
  O32 O 0.77941 0.86605 0.73464 1.00000
  O33 O 0.75238 0.95395 0.53807 1.00000
  O34 O 0.66470 0.07475 0.83007 1.00000
  O35 O 0.68580 0.16125 0.26979 1.00000
  O36 O 0.53634 0.32088 0.56816 1.00000
  O37 O 0.45432 0.44723 0.85785 1.00000
  O38 O 0.41877 0.52629 0.66377 1.00000
  O39 O 0.29704 0.55439 0.95318 1.00000
  O40 O 0.50713 0.02268 0.64534 1.00000
  O41 O 0.38602 0.08487 0.93318 1.00000
  O42 O 0.35145 0.15263 0.73816 1.00000
  O43 O 0.28509 0.35981 0.46858 1.00000
  O44 O 0.13623 0.51962 0.76671 1.00000
  O45 O 0.01852 0.72218 0.86543 1.00000
  O46 O 0.10213 0.23330 0.84590 1.00000
  O47 O 0.94521 0.35050 0.94243 1.00000
  O48 O 0.88372 0.56007 0.66752 1.00000
  O49 O 0.73674 0.72985 0.96903 1.00000
  O50 O 0.47912 0.76139 0.87052 1.00000

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