NaVCrP2(HO5)2

Alexandria ALEX

Alex-ID: agm006320107 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

NaVCrP2(HO5)2

Alex-ID

agm006320107

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

369.75

Å³

晶胞参数 a

5.3638

晶胞参数 b

7.3808

晶胞参数 c

10.4400

α 角

106.38

β 角

93.94

γ 角

108.72

组成

元素组成（原子分数）

组成信息

化学式

NaVCrP2(HO5)2

2.00 · 5.9%

4.00 · 11.8%

20.00 · 58.8%

能量与稳定性

凸包上方能量

0.0225

eV/atom

形成能

-2.3809

eV/atom

校正后总能量

-254.8354

原始总能量

-233.3996

电子结构

间接带隙

1.2858

直接带隙

1.2923

费米能级态密度

-0.0021

总磁矩

7.9959

μB

其他信息

原型 ID

ABCD2E2F10_0_spg2

分解产物

CrPH2O5 NaVPO5

计算时间

2025-02-05 06:36:15

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: agm006320107).

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 agm006320107
data_agm006320107
_cell_length_a     5.36376
_cell_length_b     7.38080
_cell_length_c     10.44005
_cell_angle_alpha  106.38302
_cell_angle_beta   93.94365
_cell_angle_gamma  108.71508
_cell_volume       369.74707
_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 0.36725 0.00331 0.79605 1.00000
  Na2 Na 0.63275 0.99669 0.20395 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  V2 V 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.74101 0.74211 0.74769 1.00000
  Cr2 Cr 0.25899 0.25789 0.25231 1.00000
  P1 P 0.11738 0.79295 0.01828 1.00000
  P2 P 0.62552 0.29498 0.52374 1.00000
  P3 P 0.88262 0.20705 0.98172 1.00000
  P4 P 0.37448 0.70502 0.47626 1.00000
  H1 H 0.00330 0.90911 0.25659 1.00000
  H2 H 0.40487 0.41926 0.74475 1.00000
  H3 H 0.99670 0.09089 0.74341 1.00000
  H4 H 0.59513 0.58074 0.25525 1.00000
  O1 O 0.97643 0.95907 0.67783 1.00000
  O2 O 0.17752 0.81131 0.44597 1.00000
  O3 O 0.36444 0.21344 0.58333 1.00000
  O4 O 0.49735 0.45861 0.17649 1.00000
  O5 O 0.26667 0.01990 0.09598 1.00000
  O6 O 0.76237 0.52141 0.59667 1.00000
  O7 O 0.56191 0.24342 0.36856 1.00000
  O8 O 0.43809 0.75658 0.63144 1.00000
  O9 O 0.69024 0.31320 0.94465 1.00000
  O10 O 0.85417 0.72199 0.07710 1.00000
  O11 O 0.63556 0.78656 0.41667 1.00000
  O12 O 0.82248 0.18869 0.55403 1.00000
  O13 O 0.06258 0.75013 0.86501 1.00000
  O14 O 0.93742 0.24987 0.13499 1.00000
  O15 O 0.73333 0.98010 0.90402 1.00000
  O16 O 0.23763 0.47859 0.40333 1.00000
  O17 O 0.02357 0.04093 0.32217 1.00000
  O18 O 0.14583 0.27801 0.92290 1.00000
  O19 O 0.30976 0.68680 0.05535 1.00000
  O20 O 0.50265 0.54139 0.82351 1.00000

获取直接链接