Na2TiMnAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010309211 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Na2TiMnAs2(O4F)2

Alex-ID

agm010309211

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

213.88

Å³

晶胞参数 a

5.5115

晶胞参数 b

5.7891

晶胞参数 c

7.7862

α 角

74.69

β 角

73.48

γ 角

105.21

组成

元素组成（原子分数）

组成信息

化学式

Na2TiMnAs2(O4F)2

2.00 · 12.5%

1.00 · 6.3%

2.00 · 12.5%

8.00 · 50.0%

2.00 · 12.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.4436

eV/atom

校正后总能量

-110.6052

原始总能量

-103.3061

电子结构

间接带隙

1.2369

直接带隙

1.2782

费米能级态密度

-0.0018

总磁矩

5.0000

μB

其他信息

原型 ID

ABC2D2E2F8_1_spg2

分解产物

Na2TiMnAs2(O4F)2

计算时间

2024-07-31 18:43:52.406677

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: agm010309211).

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 agm010309211
data_agm010309211
_cell_length_a     5.51146
_cell_length_b     5.78906
_cell_length_c     7.78616
_cell_angle_alpha  74.69352
_cell_angle_beta   73.48018
_cell_angle_gamma  105.21058
_cell_volume       213.88296
_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 0.95038 0.61512 0.71467 1.00000
  Na2 Na 0.04962 0.38488 0.28533 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  As1 As 0.58363 0.96017 0.73702 1.00000
  As2 As 0.41637 0.03983 0.26298 1.00000
  O1 O 0.71713 0.86698 0.91141 1.00000
  O2 O 0.28287 0.13302 0.08859 1.00000
  O3 O 0.71757 0.28566 0.61967 1.00000
  O4 O 0.28243 0.71434 0.38033 1.00000
  O5 O 0.66984 0.80296 0.58771 1.00000
  O6 O 0.33016 0.19704 0.41229 1.00000
  O7 O 0.76879 0.15003 0.14629 1.00000
  O8 O 0.23121 0.84997 0.85371 1.00000
  F1 F 0.84474 0.67998 0.21684 1.00000
  F2 F 0.15526 0.32002 0.78316 1.00000

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