NaV3FeSe2(SO6)4

Alexandria ALEX

Alex-ID: agm010318804 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

NaV3FeSe2(SO6)4

Alex-ID

agm010318804

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

487.95

Å³

晶胞参数 a

8.5616

晶胞参数 b

8.5380

晶胞参数 c

9.1831

α 角

90.05

β 角

118.25

γ 角

119.82

组成

元素组成（原子分数）

组成信息

化学式

NaV3FeSe2(SO6)4

1.00 · 2.9%

3.00 · 8.6%

1.00 · 2.9%

2.00 · 5.7%

4.00 · 11.4%

24.00 · 68.6%

能量与稳定性

凸包上方能量

0.0466

eV/atom

形成能

-1.9690

eV/atom

校正后总能量

-248.5409

原始总能量

-221.2531

电子结构

间接带隙

1.5861

直接带隙

1.5905

费米能级态密度

-0.0001

总磁矩

10.0013

μB

其他信息

原型 ID

ABC2D3E4F24_1_spg1

分解产物

V(SeO3)2 V2(SO4)3 NaV(SO4)2 Fe2(SO4)3 V2Se2O9

计算时间

2024-12-25 10:20:10

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: agm010318804).

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 agm010318804
data_agm010318804
_cell_length_a     8.56163
_cell_length_b     8.53804
_cell_length_c     9.18311
_cell_angle_alpha  90.05084
_cell_angle_beta   118.24687
_cell_angle_gamma  119.81514
_cell_volume       487.95472
_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 0.99538 0.46649 0.49913 1.00000
  V1 V 0.29429 0.64174 0.93937 1.00000
  V2 V 0.70563 0.33797 0.05867 1.00000
  V3 V 0.29780 0.14683 0.45654 1.00000
  Fe1 Fe 0.71763 0.85393 0.56921 1.00000
  Se1 Se 0.50607 0.45553 0.25804 1.00000
  Se2 Se 0.21190 0.74243 0.25277 1.00000
  S1 S 0.22267 0.95167 0.75011 1.00000
  S2 S 0.78815 0.25414 0.74907 1.00000
  S3 S 0.49433 0.52561 0.75657 1.00000
  S4 S 0.79316 0.03342 0.25819 1.00000
  O1 O 0.17281 0.69588 0.05636 1.00000
  O2 O 0.60066 0.87768 0.09611 1.00000
  O3 O 0.05492 0.97656 0.72087 1.00000
  O4 O 0.26396 0.97521 0.60818 1.00000
  O5 O 0.28360 0.96562 0.29984 1.00000
  O6 O 0.70777 0.66093 0.41354 1.00000
  O7 O 0.35273 0.46896 0.06531 1.00000
  O8 O 0.16576 0.75706 0.75878 1.00000
  O9 O 0.32623 0.31499 0.30501 1.00000
  O10 O 0.97728 0.59070 0.23665 1.00000
  O11 O 0.61943 0.35183 0.23370 1.00000
  O12 O 0.38091 0.70065 0.40205 1.00000
  O13 O 0.62333 0.27963 0.61266 1.00000
  O14 O 0.37026 0.59562 0.77120 1.00000
  O15 O 0.99220 0.39055 0.75954 1.00000
  O16 O 0.65233 0.66572 0.72408 1.00000
  O17 O 0.84954 0.22112 0.22608 1.00000
  O18 O 0.60139 0.48830 0.92075 1.00000
  O19 O 0.32444 0.34220 0.61128 1.00000
  O20 O 0.72860 0.05958 0.70614 1.00000
  O21 O 0.75857 0.03039 0.40087 1.00000
  O22 O 0.97286 0.01405 0.30379 1.00000
  O23 O 0.42409 0.08997 0.92012 1.00000
  O24 O 0.81863 0.30364 0.91982 1.00000

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