Rb4Na3Ta18Mo2(PO7)12

Alexandria ALEX

Alex-ID: agm010224979 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Rb4Na3Ta18Mo2(PO7)12

Alex-ID

agm010224979

元素数

位点数

123

空间群

P1 (#1)

晶系

triclinic

体积

1,795.01

Å³

晶胞参数 a

10.5750

晶胞参数 b

10.6584

晶胞参数 c

15.9257

α 角

89.93

β 角

89.75

γ 角

90.05

组成

元素组成（原子分数）

组成信息

化学式

Rb4Na3Ta18Mo2(PO7)12

4.00 · 3.3%

3.00 · 2.4%

18.00 · 14.6%

2.00 · 1.6%

12.00 · 9.8%

84.00 · 68.3%

能量与稳定性

凸包上方能量

0.0231

eV/atom

形成能

-3.0333

eV/atom

校正后总能量

-1,097.3463

原始总能量

-1,031.2919

电子结构

间接带隙

1.7109

直接带隙

1.7430

费米能级态密度

0.0000

总磁矩

1.0000

μB

其他信息

原型 ID

A2B3C4D12E18F84_0_spg6

分解产物

Rb3Mo12PO40 Na2Mo2O7 Ta2Mo2O11 Rb2NaTa6(PO8)3 TaPO5 MoO2

计算时间

2025-02-22 05:25:07

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010224979).

文献引用

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}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010224979
data_agm010224979
_cell_length_a     10.57503
_cell_length_b     10.65836
_cell_length_c     15.92572
_cell_angle_alpha  89.93190
_cell_angle_beta   89.75367
_cell_angle_gamma  90.04880
_cell_volume       1795.00762
_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
  Rb1 Rb 0.49756 0.00217 0.99864 1.00000
  Rb2 Rb 0.39344 0.50927 0.98391 1.00000
  Rb3 Rb 0.00825 0.00046 0.49440 1.00000
  Rb4 Rb 0.01827 0.49947 0.41234 1.00000
  Na1 Na 0.74107 0.49903 0.97894 1.00000
  Na2 Na 0.32036 0.49897 0.53484 1.00000
  Na3 Na 0.68128 0.49947 0.46706 1.00000
  Ta1 Ta 0.83399 0.49979 0.78726 1.00000
  Ta2 Ta 0.42852 0.17619 0.77909 1.00000
  Ta3 Ta 0.42846 0.82143 0.77820 1.00000
  Ta4 Ta 0.92412 0.17723 0.71778 1.00000
  Ta5 Ta 0.92367 0.82327 0.71876 1.00000
  Ta6 Ta 0.32278 0.49908 0.72518 1.00000
  Ta7 Ta 0.63307 0.18003 0.57578 1.00000
  Ta8 Ta 0.63366 0.81912 0.57624 1.00000
  Ta9 Ta 0.35770 0.17978 0.41967 1.00000
  Ta10 Ta 0.35734 0.81959 0.42073 1.00000
  Ta11 Ta 0.67307 0.49989 0.27705 1.00000
  Ta12 Ta 0.07175 0.17879 0.27430 1.00000
  Ta13 Ta 0.07204 0.82101 0.27433 1.00000
  Ta14 Ta 0.57201 0.17695 0.22102 1.00000
  Ta15 Ta 0.57025 0.82281 0.22268 1.00000
  Ta16 Ta 0.17625 0.50004 0.20390 1.00000
  Ta17 Ta 0.86159 0.17978 0.07766 1.00000
  Ta18 Ta 0.85832 0.82100 0.07860 1.00000
  Mo1 Mo 0.13972 0.18931 0.92259 1.00000
  Mo2 Mo 0.13700 0.82767 0.92288 1.00000
  P1 P 0.71595 0.22999 0.87733 1.00000
  P2 P 0.71408 0.76864 0.87724 1.00000
  P3 P 0.11356 0.50323 0.88433 1.00000
  P4 P 0.61679 0.49973 0.63229 1.00000
  P5 P 0.21543 0.23255 0.62455 1.00000
  P6 P 0.21439 0.76566 0.62455 1.00000
  P7 P 0.78606 0.23314 0.37582 1.00000
  P8 P 0.78599 0.76632 0.37612 1.00000
  P9 P 0.38194 0.49979 0.36631 1.00000
  P10 P 0.88619 0.49994 0.12330 1.00000
  P11 P 0.28828 0.22937 0.11973 1.00000
  P12 P 0.28796 0.77204 0.11956 1.00000
  O1 O 0.00276 0.20443 0.00328 1.00000
  O2 O 0.00643 0.79653 0.00013 1.00000
  O3 O 0.74520 0.81015 0.96660 1.00000
  O4 O 0.74355 0.18892 0.96726 1.00000
  O5 O 0.12973 0.99745 0.93083 1.00000
  O6 O 0.16519 0.38550 0.92970 1.00000
  O7 O 0.16409 0.62051 0.92827 1.00000
  O8 O 0.96699 0.50048 0.87977 1.00000
  O9 O 0.73617 0.37349 0.86795 1.00000
  O10 O 0.73488 0.62532 0.86792 1.00000
  O11 O 0.31048 0.16740 0.86704 1.00000
  O12 O 0.30371 0.82885 0.86678 1.00000
  O13 O 0.57471 0.20059 0.85955 1.00000
  O14 O 0.57173 0.79659 0.86165 1.00000
  O15 O 0.05813 0.19789 0.82573 1.00000
  O16 O 0.05210 0.80623 0.82732 1.00000
  O17 O 0.79854 0.16007 0.81217 1.00000
  O18 O 0.79370 0.83944 0.81078 1.00000
  O19 O 0.16517 0.49980 0.79178 1.00000
  O20 O 0.39996 0.36534 0.77880 1.00000
  O21 O 0.39934 0.63270 0.78005 1.00000
  O22 O 0.45798 0.99771 0.77961 1.00000
  O23 O 0.95999 0.00028 0.72587 1.00000
  O24 O 0.90720 0.36410 0.73186 1.00000
  O25 O 0.90659 0.63619 0.73215 1.00000
  O26 O 0.67359 0.49934 0.72114 1.00000
  O27 O 0.29421 0.15936 0.68964 1.00000
  O28 O 0.29442 0.83857 0.68920 1.00000
  O29 O 0.54823 0.19578 0.67766 1.00000
  O30 O 0.54817 0.80175 0.67888 1.00000
  O31 O 0.07296 0.20344 0.64185 1.00000
  O32 O 0.07263 0.79580 0.64269 1.00000
  O33 O 0.80767 0.16906 0.63214 1.00000
  O34 O 0.80759 0.83125 0.63241 1.00000
  O35 O 0.23742 0.37523 0.63693 1.00000
  O36 O 0.23653 0.62310 0.63666 1.00000
  O37 O 0.47052 0.50055 0.63712 1.00000
  O38 O 0.66140 0.38289 0.58240 1.00000
  O39 O 0.66250 0.61656 0.58251 1.00000
  O40 O 0.62768 0.99918 0.56797 1.00000
  O41 O 0.24173 0.19437 0.53369 1.00000
  O42 O 0.24044 0.80437 0.53356 1.00000
  O43 O 0.49698 0.21044 0.49930 1.00000
  O44 O 0.49653 0.78861 0.50032 1.00000
  O45 O 0.75719 0.19284 0.46599 1.00000
  O46 O 0.75688 0.80634 0.46630 1.00000
  O47 O 0.36625 0.99923 0.42981 1.00000
  O48 O 0.33257 0.61500 0.41607 1.00000
  O49 O 0.33233 0.38394 0.41558 1.00000
  O50 O 0.52897 0.49964 0.36635 1.00000
  O51 O 0.76416 0.37696 0.36540 1.00000
  O52 O 0.76388 0.62262 0.36572 1.00000
  O53 O 0.18981 0.17293 0.36596 1.00000
  O54 O 0.19014 0.82568 0.36573 1.00000
  O55 O 0.92979 0.20922 0.35943 1.00000
  O56 O 0.92959 0.79052 0.35935 1.00000
  O57 O 0.45035 0.19725 0.32080 1.00000
  O58 O 0.45088 0.80136 0.32153 1.00000
  O59 O 0.70785 0.16158 0.31000 1.00000
  O60 O 0.70782 0.83824 0.31035 1.00000
  O61 O 0.33467 0.50048 0.27519 1.00000
  O62 O 0.10453 0.36717 0.26644 1.00000
  O63 O 0.10392 0.63251 0.26614 1.00000
  O64 O 0.04512 0.99968 0.27736 1.00000
  O65 O 0.54241 0.99945 0.22349 1.00000
  O66 O 0.60059 0.36559 0.22233 1.00000
  O67 O 0.60011 0.63409 0.22251 1.00000
  O68 O 0.83763 0.50122 0.21576 1.00000
  O69 O 0.20679 0.16069 0.18631 1.00000
  O70 O 0.20668 0.84048 0.18626 1.00000
  O71 O 0.94802 0.19787 0.17957 1.00000
  O72 O 0.94910 0.80122 0.17832 1.00000
  O73 O 0.42971 0.20095 0.13857 1.00000
  O74 O 0.42967 0.79854 0.13952 1.00000
  O75 O 0.69163 0.16649 0.13270 1.00000
  O76 O 0.69280 0.83117 0.13344 1.00000
  O77 O 0.26689 0.62846 0.12557 1.00000
  O78 O 0.26871 0.37305 0.12566 1.00000
  O79 O 0.03167 0.49883 0.12295 1.00000
  O80 O 0.83368 0.38273 0.07827 1.00000
  O81 O 0.83625 0.61706 0.07670 1.00000
  O82 O 0.87158 0.99886 0.06972 1.00000
  O83 O 0.26224 0.18281 0.03075 1.00000
  O84 O 0.26486 0.81963 0.03062 1.00000

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