NaTiMnAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010347723 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

NaTiMnAs2(O4F)2

Alex-ID

agm010347723

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

406.25

Å³

晶胞参数 a

6.8502

晶胞参数 b

7.6011

晶胞参数 c

8.6511

α 角

89.45

β 角

89.46

γ 角

64.41

组成

元素组成（原子分数）

组成信息

化学式

NaTiMnAs2(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

0.0122

eV/atom

形成能

-2.3656

eV/atom

校正后总能量

-211.3458

原始总能量

-196.7475

电子结构

间接带隙

1.5201

直接带隙

1.5201

费米能级态密度

0.0000

总磁矩

7.9058

μB

其他信息

原型 ID

ABCD2E2F8_11_spg2

分解产物

Na2TiF6 Mn(AsO3)2 NaMn8O16 NaTi2(AsO4)3 TiO2 TiO4

计算时间

2024-08-24 23:48:08.132762

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: agm010347723).

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 agm010347723
data_agm010347723
_cell_length_a     6.85024
_cell_length_b     7.60106
_cell_length_c     8.65115
_cell_angle_alpha  89.44770
_cell_angle_beta   89.45813
_cell_angle_gamma  64.41038
_cell_volume       406.24626
_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 0.21950 0.78429 0.33151 1.00000
  Na2 Na 0.78050 0.21571 0.66849 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.00000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  As1 As 0.26003 0.23719 0.81305 1.00000
  As2 As 0.75975 0.23731 0.30743 1.00000
  As3 As 0.24025 0.76269 0.69257 1.00000
  As4 As 0.73997 0.76281 0.18695 1.00000
  O1 O 0.46785 0.63404 0.79915 1.00000
  O2 O 0.26930 0.92730 0.56635 1.00000
  O3 O 0.23080 0.06625 0.92808 1.00000
  O4 O 0.30115 0.39925 0.92956 1.00000
  O5 O 0.03345 0.35912 0.69993 1.00000
  O6 O 0.79763 0.39485 0.43394 1.00000
  O7 O 0.00504 0.88607 0.79640 1.00000
  O8 O 0.48694 0.13093 0.69633 1.00000
  O9 O 0.51306 0.86907 0.30367 1.00000
  O10 O 0.99496 0.11393 0.20360 1.00000
  O11 O 0.20237 0.60515 0.56606 1.00000
  O12 O 0.96655 0.64088 0.30007 1.00000
  O13 O 0.69885 0.60075 0.07044 1.00000
  O14 O 0.76920 0.93375 0.07192 1.00000
  O15 O 0.73070 0.07270 0.43365 1.00000
  O16 O 0.53215 0.36596 0.20085 1.00000
  F1 F 0.74398 0.27767 0.91998 1.00000
  F2 F 0.76041 0.71899 0.58013 1.00000
  F3 F 0.23959 0.28101 0.41987 1.00000
  F4 F 0.25602 0.72233 0.08002 1.00000

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