NaVCrAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010347894 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

NaVCrAs2(O4F)2

Alex-ID

agm010347894

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

395.53

Å³

晶胞参数 a

6.8202

晶胞参数 b

7.9424

晶胞参数 c

7.9757

α 角

113.70

β 角

90.04

γ 角

91.03

组成

元素组成（原子分数）

组成信息

化学式

NaVCrAs2(O4F)2

2.00 · 6.7%

4.00 · 13.3%

16.00 · 53.3%

4.00 · 13.3%

能量与稳定性

凸包上方能量

0.0112

eV/atom

形成能

-2.1998

eV/atom

校正后总能量

-209.7265

原始总能量

-191.0999

电子结构

间接带隙

1.5630

直接带隙

1.6014

费米能级态密度

0.0000

总磁矩

7.9998

μB

其他信息

原型 ID

ABCD2E2F8_8_spg2

分解产物

VCrAsO6 VAs2O7 CrAsO4 Na2VF6 NaCrAsO4F

计算时间

2024-08-24 23:46:44.259025

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: agm010347894).

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 agm010347894
data_agm010347894
_cell_length_a     6.82024
_cell_length_b     7.94236
_cell_length_c     7.97575
_cell_angle_alpha  113.69542
_cell_angle_beta   90.03876
_cell_angle_gamma  91.03423
_cell_volume       395.53474
_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 0.13444 0.80226 0.54420 1.00000
  Na2 Na 0.86556 0.19774 0.45580 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.25719 0.25887 0.75394 1.00000
  Cr2 Cr 0.74281 0.74113 0.24606 1.00000
  As1 As 0.13100 0.44055 0.18078 1.00000
  As2 As 0.36684 0.05053 0.31646 1.00000
  As3 As 0.63316 0.94947 0.68354 1.00000
  As4 As 0.86900 0.55945 0.81922 1.00000
  O1 O 0.24100 0.00055 0.11114 1.00000
  O2 O 0.30616 0.39249 0.01826 1.00000
  O3 O 0.19193 0.10458 0.48500 1.00000
  O4 O 0.98599 0.35732 0.77519 1.00000
  O5 O 0.25395 0.49678 0.39125 1.00000
  O6 O 0.53005 0.23088 0.35298 1.00000
  O7 O 0.02807 0.73697 0.83528 1.00000
  O8 O 0.52204 0.14655 0.70505 1.00000
  O9 O 0.47796 0.85345 0.29495 1.00000
  O10 O 0.97193 0.26303 0.16472 1.00000
  O11 O 0.46995 0.76912 0.64702 1.00000
  O12 O 0.74605 0.50322 0.60875 1.00000
  O13 O 0.01401 0.64268 0.22481 1.00000
  O14 O 0.80807 0.89542 0.51500 1.00000
  O15 O 0.69384 0.60751 0.98174 1.00000
  O16 O 0.75900 0.99945 0.88886 1.00000
  F1 F 0.13931 0.05370 0.80879 1.00000
  F2 F 0.63382 0.53978 0.30371 1.00000
  F3 F 0.36618 0.46022 0.69629 1.00000
  F4 F 0.86069 0.94630 0.19121 1.00000

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