Na3Nd(PO4)2

Alexandria ALEX

Alex-ID: agm011663457 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Na3Nd(PO4)2

Alex-ID

agm011663457

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

1,080.28

Å³

晶胞参数 a

5.4028

晶胞参数 b

14.1767

晶胞参数 c

14.3597

α 角

91.09

β 角

100.77

γ 角

90.01

组成

元素组成（原子分数）

组成信息

化学式

Na3Nd(PO4)2

18.00 · 21.4%

6.00 · 7.1%

12.00 · 14.3%

48.00 · 57.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.9416

eV/atom

校正后总能量

-602.3820

原始总能量

-568.6720

电子结构

间接带隙

4.8722

直接带隙

4.8759

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D8_60_spg2

分解产物

Na3Nd(PO4)2

计算时间

2024-11-03 03:17:40.907556

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: agm011663457).

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 agm011663457
data_agm011663457
_cell_length_a     5.40278
_cell_length_b     14.17667
_cell_length_c     14.35965
_cell_angle_alpha  91.08820
_cell_angle_beta   100.77078
_cell_angle_gamma  90.00941
_cell_volume       1080.27547
_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 0.14607 0.76532 0.30284 1.00000
  Na2 Na 0.90197 0.58093 0.89207 1.00000
  Na3 Na 0.28135 0.67600 0.55825 1.00000
  Na4 Na 0.27823 0.17595 0.55806 1.00000
  Na5 Na 0.00883 0.91893 0.10785 1.00000
  Na6 Na 0.72177 0.82405 0.44194 1.00000
  Na7 Na 0.99117 0.08107 0.89215 1.00000
  Na8 Na 0.38056 0.85906 0.76171 1.00000
  Na9 Na 0.84528 0.73461 0.69740 1.00000
  Na10 Na 0.61944 0.14094 0.23829 1.00000
  Na11 Na 0.71865 0.32400 0.44175 1.00000
  Na12 Na 0.85393 0.23468 0.69716 1.00000
  Na13 Na 0.61639 0.64105 0.23825 1.00000
  Na14 Na 0.50000 0.50000 0.00000 1.00000
  Na15 Na 0.15472 0.26539 0.30260 1.00000
  Na16 Na 0.09803 0.41907 0.10793 1.00000
  Na17 Na 0.38361 0.35895 0.76175 1.00000
  Na18 Na 0.50000 0.00000 0.00000 1.00000
  Nd1 Nd 0.20303 0.51381 0.35634 1.00000
  Nd2 Nd 0.15011 0.01369 0.35620 1.00000
  Nd3 Nd 0.79697 0.48619 0.64366 1.00000
  Nd4 Nd 0.39751 0.74998 0.99997 1.00000
  Nd5 Nd 0.60249 0.25002 0.00003 1.00000
  Nd6 Nd 0.84989 0.98631 0.64380 1.00000
  P1 P 0.36870 0.60741 0.77706 1.00000
  P2 P 0.63130 0.39259 0.22294 1.00000
  P3 P 0.98342 0.34867 0.88402 1.00000
  P4 P 0.90165 0.84861 0.88408 1.00000
  P5 P 0.26445 0.39368 0.54222 1.00000
  P6 P 0.58987 0.89270 0.22287 1.00000
  P7 P 0.41013 0.10730 0.77713 1.00000
  P8 P 0.09835 0.15139 0.11592 1.00000
  P9 P 0.73555 0.60632 0.45778 1.00000
  P10 P 0.27854 0.89387 0.54238 1.00000
  P11 P 0.72146 0.10613 0.45762 1.00000
  P12 P 0.01658 0.65133 0.11598 1.00000
  O1 O 0.72455 0.64717 0.08172 1.00000
  O2 O 0.92536 0.38082 0.77899 1.00000
  O3 O 0.64374 0.85282 0.91840 1.00000
  O4 O 0.08187 0.58260 0.75066 1.00000
  O5 O 0.78337 0.13850 0.56372 1.00000
  O6 O 0.77758 0.63866 0.56387 1.00000
  O7 O 0.28315 0.50340 0.54513 1.00000
  O8 O 0.91813 0.41740 0.24934 1.00000
  O9 O 0.47476 0.47823 0.24972 1.00000
  O10 O 0.15399 0.59042 0.05040 1.00000
  O11 O 0.95642 0.64039 0.41184 1.00000
  O12 O 0.22242 0.36134 0.43613 1.00000
  O13 O 0.74042 0.99650 0.45467 1.00000
  O14 O 0.11898 0.75403 0.11389 1.00000
  O15 O 0.35626 0.14718 0.08160 1.00000
  O16 O 0.69709 0.80413 0.27682 1.00000
  O17 O 0.07464 0.61918 0.22101 1.00000
  O18 O 0.04358 0.35961 0.58816 1.00000
  O19 O 0.32906 0.91735 0.24913 1.00000
  O20 O 0.91622 0.14981 0.40332 1.00000
  O21 O 0.55347 0.37753 0.11339 1.00000
  O22 O 0.48616 0.64927 0.40329 1.00000
  O23 O 0.89558 0.09059 0.05029 1.00000
  O24 O 0.71685 0.49660 0.45487 1.00000
  O25 O 0.52524 0.52177 0.75028 1.00000
  O26 O 0.51384 0.35073 0.59671 1.00000
  O27 O 0.54560 0.86063 0.58856 1.00000
  O28 O 0.57819 0.30377 0.27660 1.00000
  O29 O 0.08378 0.85019 0.59668 1.00000
  O30 O 0.44084 0.12267 0.88662 1.00000
  O31 O 0.45440 0.13937 0.41144 1.00000
  O32 O 0.85541 0.88082 0.77909 1.00000
  O33 O 0.22753 0.02144 0.75063 1.00000
  O34 O 0.25958 0.00350 0.54533 1.00000
  O35 O 0.21663 0.86150 0.43628 1.00000
  O36 O 0.88102 0.24597 0.88611 1.00000
  O37 O 0.14459 0.11918 0.22091 1.00000
  O38 O 0.10442 0.90941 0.94971 1.00000
  O39 O 0.84601 0.40958 0.94960 1.00000
  O40 O 0.30291 0.19587 0.72318 1.00000
  O41 O 0.67094 0.08265 0.75087 1.00000
  O42 O 0.55916 0.87733 0.11338 1.00000
  O43 O 0.99421 0.25413 0.11389 1.00000
  O44 O 0.42181 0.69623 0.72340 1.00000
  O45 O 0.44653 0.62247 0.88661 1.00000
  O46 O 0.00579 0.74587 0.88611 1.00000
  O47 O 0.77247 0.97856 0.24937 1.00000
  O48 O 0.27545 0.35283 0.91828 1.00000

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