NaSrTb7(FeO8)2

Alexandria ALEX

Alex-ID: agm010388917 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

NaSrTb7(FeO8)2

Alex-ID

agm010388917

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

366.81

Å³

晶胞参数 a

6.5930

晶胞参数 b

7.8924

晶胞参数 c

7.7345

α 角

92.93

β 角

104.16

γ 角

108.34

组成

元素组成（原子分数）

组成信息

化学式

NaSrTb7(FeO8)2

1.00 · 3.7%

7.00 · 25.9%

2.00 · 7.4%

16.00 · 59.3%

能量与稳定性

凸包上方能量

0.1374

eV/atom

形成能

-3.1745

eV/atom

校正后总能量

-217.4024

原始总能量

-200.6998

电子结构

间接带隙

1.0586

直接带隙

1.0586

费米能级态密度

-0.0159

总磁矩

7.9457

μB

其他信息

原型 ID

ABC2D7E16_0_spg1

分解产物

Sr12Fe8O27 TbFeO3 TbO2 NaFeO2 Tb2O3

计算时间

2024-07-12 03:50:15.399499

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: agm010388917).

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 agm010388917
data_agm010388917
_cell_length_a     6.59301
_cell_length_b     7.89236
_cell_length_c     7.73451
_cell_angle_alpha  92.92766
_cell_angle_beta   104.15840
_cell_angle_gamma  108.34219
_cell_volume       366.80655
_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 0.00741 0.25815 0.25619 1.00000
  Sr1 Sr 0.28056 0.56841 0.08000 1.00000
  Tb1 Tb 0.27988 0.06376 0.61196 1.00000
  Tb2 Tb 0.72872 0.47149 0.93036 1.00000
  Tb3 Tb 0.31638 0.08869 0.08542 1.00000
  Tb4 Tb 0.69852 0.45864 0.46300 1.00000
  Tb5 Tb 0.25898 0.60776 0.58849 1.00000
  Tb6 Tb 0.73271 0.92658 0.94307 1.00000
  Tb7 Tb 0.70864 0.93708 0.42032 1.00000
  Fe1 Fe 0.95691 0.24886 0.73282 1.00000
  Fe2 Fe 0.00534 0.76011 0.25716 1.00000
  O1 O 0.94214 0.01045 0.72722 1.00000
  O2 O 0.90799 0.24439 0.95762 1.00000
  O3 O 0.63522 0.18039 0.56802 1.00000
  O4 O 0.39883 0.26075 0.87667 1.00000
  O5 O 0.09236 0.28085 0.54950 1.00000
  O6 O 0.99505 0.49424 0.75443 1.00000
  O7 O 0.63425 0.05582 0.17297 1.00000
  O8 O 0.38898 0.34802 0.26052 1.00000
  O9 O 0.58814 0.58271 0.68024 1.00000
  O10 O 0.39354 0.86626 0.78199 1.00000
  O11 O 0.93842 0.50923 0.25027 1.00000
  O12 O 0.95422 0.76028 0.48613 1.00000
  O13 O 0.66876 0.70044 0.11548 1.00000
  O14 O 0.35955 0.77767 0.37892 1.00000
  O15 O 0.04743 0.78107 0.02782 1.00000
  O16 O 0.08108 0.00790 0.29342 1.00000

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