Ba4Sr2Ho2Fe4O15

Alexandria ALEX

Alex-ID: agm010168085 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ba4Sr2Ho2Fe4O15

Alex-ID

agm010168085

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

826.11

Å³

晶胞参数 a

6.9847

晶胞参数 b

11.6826

晶胞参数 c

11.6662

α 角

119.79

β 角

89.90

γ 角

89.87

组成

元素组成（原子分数）

组成信息

化学式

Ba4Sr2Ho2Fe4O15

8.00 · 14.8%

4.00 · 7.4%

8.00 · 14.8%

30.00 · 55.6%

能量与稳定性

凸包上方能量

0.0442

eV/atom

形成能

-2.7942

eV/atom

校正后总能量

-407.7907

原始总能量

-364.8580

电子结构

间接带隙

2.3465

直接带隙

2.3698

费米能级态密度

0.0000

总磁矩

35.8850

μB

其他信息

原型 ID

A2B2C4D4E15_1_spg1

分解产物

Ba6Ho2Fe4O15 Sr3(FeO3)2 Ho2O3

计算时间

2024-11-06 13:48:11.587523

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: agm010168085).

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 agm010168085
data_agm010168085
_cell_length_a     6.98470
_cell_length_b     11.68265
_cell_length_c     11.66616
_cell_angle_alpha  119.79459
_cell_angle_beta   89.89633
_cell_angle_gamma  89.86578
_cell_volume       826.11246
_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
  Ba1 Ba 0.33537 0.17335 0.82478 1.00000
  Ba2 Ba 0.32373 0.65547 0.82723 1.00000
  Ba3 Ba 0.33634 0.17460 0.34562 1.00000
  Ba4 Ba 0.83795 0.82636 0.17150 1.00000
  Ba5 Ba 0.83173 0.34424 0.17231 1.00000
  Ba6 Ba 0.83536 0.82708 0.66029 1.00000
  Ba7 Ba 0.02090 0.33645 0.66794 1.00000
  Ba8 Ba 0.51275 0.66886 0.33813 1.00000
  Sr1 Sr 0.50885 0.99677 0.00011 1.00000
  Sr2 Sr 0.00977 0.00351 0.00062 1.00000
  Sr3 Sr 0.65963 0.04826 0.52201 1.00000
  Sr4 Sr 0.16260 0.52013 0.04488 1.00000
  Ho1 Ho 0.64711 0.48219 0.52339 1.00000
  Ho2 Ho 0.65295 0.48070 0.95662 1.00000
  Ho3 Ho 0.14790 0.51472 0.47734 1.00000
  Ho4 Ho 0.15416 0.96407 0.48278 1.00000
  Fe1 Fe 0.83745 0.17546 0.82005 1.00000
  Fe2 Fe 0.82676 0.64270 0.81993 1.00000
  Fe3 Fe 0.84063 0.17963 0.35517 1.00000
  Fe4 Fe 0.34223 0.82125 0.17495 1.00000
  Fe5 Fe 0.34307 0.35540 0.17894 1.00000
  Fe6 Fe 0.33382 0.81943 0.64517 1.00000
  Fe7 Fe 0.48440 0.33789 0.66436 1.00000
  Fe8 Fe 0.97514 0.66353 0.33710 1.00000
  O1 O 0.48390 0.66573 0.05848 1.00000
  O2 O 0.47265 0.40557 0.34035 1.00000
  O3 O 0.42836 0.92922 0.58272 1.00000
  O4 O 0.48955 0.39566 0.06559 1.00000
  O5 O 0.49672 0.94255 0.31068 1.00000
  O6 O 0.49792 0.67666 0.61478 1.00000
  O7 O 0.98287 0.31625 0.94225 1.00000
  O8 O 0.97309 0.59573 0.66461 1.00000
  O9 O 0.98792 0.06633 0.39455 1.00000
  O10 O 0.93498 0.58468 0.92914 1.00000
  O11 O 0.98723 0.06405 0.66747 1.00000
  O12 O 0.98369 0.33168 0.39444 1.00000
  O13 O 0.66754 0.26699 0.76100 1.00000
  O14 O 0.64278 0.50420 0.74181 1.00000
  O15 O 0.66015 0.26537 0.49915 1.00000
  O16 O 0.17477 0.76548 0.27097 1.00000
  O17 O 0.15728 0.49506 0.25823 1.00000
  O18 O 0.15370 0.72737 0.50676 1.00000
  O19 O 0.33256 0.42480 0.57823 1.00000
  O20 O 0.32859 0.17290 0.58280 1.00000
  O21 O 0.34448 0.41747 0.82858 1.00000
  O22 O 0.82781 0.57377 0.42076 1.00000
  O23 O 0.84936 0.83435 0.42612 1.00000
  O24 O 0.82562 0.58609 0.17123 1.00000
  O25 O 0.22560 0.89145 0.07891 1.00000
  O26 O 0.25741 0.18174 0.09771 1.00000
  O27 O 0.24213 0.90889 0.81782 1.00000
  O28 O 0.72475 0.07708 0.88881 1.00000
  O29 O 0.75340 0.81903 0.91244 1.00000
  O30 O 0.74978 0.10181 0.18245 1.00000

获取直接链接