NdP3(H5O7)2

Alexandria ALEX

Alex-ID: agm005283153 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

NdP3(H5O7)2

Alex-ID

agm005283153

元素数

位点数

112

空间群

P2_1/c (#14)

晶系

monoclinic

体积

1,233.40

Å³

晶胞参数 a

11.7177

晶胞参数 b

7.8618

晶胞参数 c

13.9842

α 角

73.22

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

NdP3(H5O7)2

4.00 · 3.6%

12.00 · 10.7%

40.00 · 35.7%

56.00 · 50.0%

能量与稳定性

凸包上方能量

0.0350

eV/atom

形成能

-2.1085

eV/atom

校正后总能量

-727.4119

原始总能量

-688.0837

电子结构

间接带隙

5.2062

直接带隙

5.2121

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C10D14_3_spg14

分解产物

PH3O4 NdPO4 H2O

计算时间

2023-05-27 04:04:17.536303

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: agm005283153).

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 agm005283153
data_agm005283153
_cell_length_a     11.71775
_cell_length_b     7.86177
_cell_length_c     13.98420
_cell_angle_alpha  73.21977
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1233.40021
_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
  Nd1 Nd 0.23166 0.68734 0.65834 1.00000
  Nd2 Nd 0.73166 0.31266 0.84166 1.00000
  Nd3 Nd 0.76834 0.31266 0.34166 1.00000
  Nd4 Nd 0.26834 0.68734 0.15834 1.00000
  P1 P 0.95676 0.74792 0.50493 1.00000
  P2 P 0.45676 0.25208 0.99507 1.00000
  P3 P 0.04324 0.25208 0.49507 1.00000
  P4 P 0.54324 0.74792 0.00493 1.00000
  P5 P 0.75376 0.90528 0.56686 1.00000
  P6 P 0.25376 0.09472 0.93314 1.00000
  P7 P 0.24624 0.09472 0.43314 1.00000
  P8 P 0.74624 0.90528 0.06686 1.00000
  P9 P 0.75024 0.53302 0.55507 1.00000
  P10 P 0.25024 0.46698 0.94493 1.00000
  P11 P 0.24976 0.46698 0.44493 1.00000
  P12 P 0.74976 0.53302 0.05507 1.00000
  H1 H 0.30567 0.98334 0.75407 1.00000
  H2 H 0.80567 0.01666 0.74593 1.00000
  H3 H 0.69433 0.01666 0.24593 1.00000
  H4 H 0.19433 0.98334 0.25407 1.00000
  H5 H 0.40225 0.98434 0.67335 1.00000
  H6 H 0.90225 0.01566 0.82665 1.00000
  H7 H 0.59775 0.01566 0.32665 1.00000
  H8 H 0.09775 0.98434 0.17335 1.00000
  H9 H 0.06703 0.98174 0.67944 1.00000
  H10 H 0.56703 0.01826 0.82056 1.00000
  H11 H 0.93297 0.01826 0.32056 1.00000
  H12 H 0.43297 0.98174 0.17944 1.00000
  H13 H 0.06691 0.84329 0.78865 1.00000
  H14 H 0.56691 0.15671 0.71135 1.00000
  H15 H 0.93309 0.15671 0.21135 1.00000
  H16 H 0.43309 0.84329 0.28865 1.00000
  H17 H 0.08889 0.33981 0.66550 1.00000
  H18 H 0.58889 0.66019 0.83450 1.00000
  H19 H 0.91111 0.66019 0.33450 1.00000
  H20 H 0.41111 0.33981 0.16550 1.00000
  H21 H 0.16339 0.29894 0.76162 1.00000
  H22 H 0.66339 0.70106 0.73838 1.00000
  H23 H 0.83661 0.70106 0.23838 1.00000
  H24 H 0.33661 0.29894 0.26162 1.00000
  H25 H 0.44640 0.48708 0.64245 1.00000
  H26 H 0.94640 0.51292 0.85755 1.00000
  H27 H 0.55360 0.51292 0.35755 1.00000
  H28 H 0.05360 0.48708 0.14245 1.00000
  H29 H 0.49798 0.57942 0.72106 1.00000
  H30 H 0.99798 0.42058 0.77894 1.00000
  H31 H 0.50202 0.42058 0.27894 1.00000
  H32 H 0.00202 0.57942 0.22106 1.00000
  H33 H 0.94871 0.79056 0.95513 1.00000
  H34 H 0.44871 0.20944 0.54487 1.00000
  H35 H 0.05129 0.20944 0.04487 1.00000
  H36 H 0.55129 0.79056 0.45513 1.00000
  H37 H 0.07264 0.87207 0.94566 1.00000
  H38 H 0.57264 0.12793 0.55434 1.00000
  H39 H 0.92736 0.12793 0.05434 1.00000
  H40 H 0.42736 0.87207 0.44566 1.00000
  O1 O 0.88858 0.88944 0.54813 1.00000
  O2 O 0.38858 0.11056 0.95187 1.00000
  O3 O 0.11142 0.11056 0.45187 1.00000
  O4 O 0.61142 0.88944 0.04813 1.00000
  O5 O 0.88670 0.56634 0.55436 1.00000
  O6 O 0.38670 0.43366 0.94564 1.00000
  O7 O 0.11330 0.43366 0.44564 1.00000
  O8 O 0.61330 0.56634 0.05436 1.00000
  O9 O 0.70093 0.73746 0.53396 1.00000
  O10 O 0.20093 0.26254 0.96604 1.00000
  O11 O 0.29907 0.26254 0.46604 1.00000
  O12 O 0.79907 0.73746 0.03396 1.00000
  O13 O 0.94486 0.80251 0.39340 1.00000
  O14 O 0.44486 0.19749 0.10660 1.00000
  O15 O 0.05514 0.19749 0.60660 1.00000
  O16 O 0.55514 0.80251 0.89340 1.00000
  O17 O 0.07269 0.72263 0.55008 1.00000
  O18 O 0.57269 0.27737 0.94992 1.00000
  O19 O 0.92731 0.27737 0.44992 1.00000
  O20 O 0.42731 0.72263 0.05008 1.00000
  O21 O 0.70625 0.07057 0.49414 1.00000
  O22 O 0.20625 0.92943 0.00586 1.00000
  O23 O 0.29375 0.92943 0.50586 1.00000
  O24 O 0.79375 0.07057 0.99414 1.00000
  O25 O 0.73460 0.87937 0.67612 1.00000
  O26 O 0.23460 0.12063 0.82388 1.00000
  O27 O 0.26540 0.12063 0.32388 1.00000
  O28 O 0.76540 0.87937 0.17612 1.00000
  O29 O 0.71935 0.42535 0.65850 1.00000
  O30 O 0.21935 0.57465 0.84150 1.00000
  O31 O 0.28065 0.57465 0.34150 1.00000
  O32 O 0.78065 0.42535 0.15850 1.00000
  O33 O 0.71268 0.47592 0.46675 1.00000
  O34 O 0.21268 0.52408 0.03325 1.00000
  O35 O 0.28732 0.52408 0.53325 1.00000
  O36 O 0.78732 0.47592 0.96675 1.00000
  O37 O 0.34128 0.91204 0.71420 1.00000
  O38 O 0.84128 0.08796 0.78580 1.00000
  O39 O 0.65872 0.08796 0.28580 1.00000
  O40 O 0.15872 0.91204 0.21420 1.00000
  O41 O 0.08665 0.85769 0.71823 1.00000
  O42 O 0.58665 0.14231 0.78177 1.00000
  O43 O 0.91335 0.14231 0.28177 1.00000
  O44 O 0.41335 0.85769 0.21823 1.00000
  O45 O 0.11806 0.39858 0.71598 1.00000
  O46 O 0.61806 0.60142 0.78402 1.00000
  O47 O 0.88194 0.60142 0.28402 1.00000
  O48 O 0.38194 0.39858 0.21598 1.00000
  O49 O 0.42887 0.57023 0.68018 1.00000
  O50 O 0.92887 0.42977 0.81982 1.00000
  O51 O 0.57113 0.42977 0.31982 1.00000
  O52 O 0.07113 0.57023 0.18018 1.00000
  O53 O 0.00574 0.85341 0.90665 1.00000
  O54 O 0.50574 0.14659 0.59335 1.00000
  O55 O 0.99426 0.14659 0.09335 1.00000
  O56 O 0.49426 0.85341 0.40665 1.00000

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