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Ca2YFe4SbO12

Alexandria ALEX

Alex-ID: agm005232248 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式
Ca2YFe4SbO12
Alex-ID
agm005232248
元素数
5
位点数
80
空间群
P-1 (#2)
晶系
triclinic
体积
1,017.76
ų
晶胞参数 a
10.9653
Å
晶胞参数 b
10.9622
Å
晶胞参数 c
10.9835
Å
α 角
109.77
°
β 角
109.43
°
γ 角
109.10
°

组成

元素组成（原子分数）
组成信息
化学式
Ca2YFe4SbO12
Ca
8.00 · 10.0%
Y
4.00 · 5.0%
Fe
16.00 · 20.0%
Sb
4.00 · 5.0%
O
48.00 · 60.0%

能量与稳定性

凸包上方能量
0.0154
eV/atom
形成能
-2.4730
eV/atom
校正后总能量
-629.5927
eV
原始总能量
-552.1547
eV

电子结构

间接带隙
1.0851
eV
直接带隙
1.0967
eV
费米能级态密度
-0.0264
总磁矩
69.9990
μB

其他信息

原型 ID

ABC2D4E12_2_spg2

分解产物

Y2FeSbO7 Ca(FeO2)2 Ca2FeSbO6 Fe2O3

计算时间

2023-03-30 05:26:26.226427

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: agm005232248).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005232248
data_agm005232248
_cell_length_a     10.96525
_cell_length_b     10.96221
_cell_length_c     10.98346
_cell_angle_alpha  109.76866
_cell_angle_beta   109.43067
_cell_angle_gamma  109.09748
_cell_volume       1017.76473
_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
  Ca1 Ca 0.25113 0.62133 0.88014 1.00000
  Ca2 Ca 0.61706 0.23645 0.37308 1.00000
  Ca3 Ca 0.87310 0.11796 0.23727 1.00000
  Ca4 Ca 0.24934 0.12058 0.36838 1.00000
  Ca5 Ca 0.75066 0.87942 0.63162 1.00000
  Ca6 Ca 0.12690 0.88204 0.76273 1.00000
  Ca7 Ca 0.38294 0.76355 0.62692 1.00000
  Ca8 Ca 0.74887 0.37867 0.11986 1.00000
  Y1 Y 0.63057 0.37130 0.75605 1.00000
  Y2 Y 0.12498 0.25450 0.88662 1.00000
  Y3 Y 0.36943 0.62870 0.24395 1.00000
  Y4 Y 0.87502 0.74550 0.11338 1.00000
  Fe1 Fe 0.87723 0.63448 0.75663 1.00000
  Fe2 Fe 0.62516 0.74718 0.87447 1.00000
  Fe3 Fe 0.24868 0.87284 0.12822 1.00000
  Fe4 Fe 0.87411 0.25610 0.62899 1.00000
  Fe5 Fe 0.25142 0.37319 0.63140 1.00000
  Fe6 Fe 0.00000 0.00000 0.00000 1.00000
  Fe7 Fe 0.50000 0.50000 0.00000 1.00000
  Fe8 Fe 0.62429 0.86995 0.24762 1.00000
  Fe9 Fe 0.37571 0.13005 0.75238 1.00000
  Fe10 Fe 0.50000 0.00000 0.50000 1.00000
  Fe11 Fe 0.12589 0.74390 0.37101 1.00000
  Fe12 Fe 0.75132 0.12716 0.87178 1.00000
  Fe13 Fe 0.74858 0.62681 0.36860 1.00000
  Fe14 Fe 0.00000 0.50000 0.00000 1.00000
  Fe15 Fe 0.37484 0.25282 0.12553 1.00000
  Fe16 Fe 0.12277 0.36552 0.24337 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  Sb3 Sb 0.00000 0.00000 0.50000 1.00000
  Sb4 Sb 0.50000 0.50000 0.50000 1.00000
  O1 O 0.30242 0.88141 0.97894 1.00000
  O2 O 0.67566 0.47993 0.60398 1.00000
  O3 O 0.42385 0.30199 0.32755 1.00000
  O4 O 0.02051 0.61948 0.69850 1.00000
  O5 O 0.47607 0.80058 0.87914 1.00000
  O6 O 0.19637 0.51815 0.61925 1.00000
  O7 O 0.87919 0.30213 0.47663 1.00000
  O8 O 0.02760 0.39936 0.82559 1.00000
  O9 O 0.40286 0.02410 0.32255 1.00000
  O10 O 0.67921 0.20968 0.58805 1.00000
  O11 O 0.62011 0.01977 0.19673 1.00000
  O12 O 0.63031 0.59333 0.91314 1.00000
  O13 O 0.07978 0.17051 0.19598 1.00000
  O14 O 0.40463 0.38262 0.58159 1.00000
  O15 O 0.29776 0.41314 0.82498 1.00000
  O16 O 0.09849 0.17464 0.47846 1.00000
  O17 O 0.87690 0.58059 0.90270 1.00000
  O18 O 0.81761 0.89675 0.02441 1.00000
  O19 O 0.92454 0.10146 0.62223 1.00000
  O20 O 0.20815 0.67593 0.08596 1.00000
  O21 O 0.57699 0.87162 0.39656 1.00000
  O22 O 0.82693 0.91969 0.29938 1.00000
  O23 O 0.52383 0.32688 0.90305 1.00000
  O24 O 0.08722 0.90843 0.11553 1.00000
  O25 O 0.91278 0.09157 0.88447 1.00000
  O26 O 0.47617 0.67312 0.09695 1.00000
  O27 O 0.17307 0.08031 0.70062 1.00000
  O28 O 0.42301 0.12838 0.60344 1.00000
  O29 O 0.79185 0.32407 0.91404 1.00000
  O30 O 0.07546 0.89854 0.37777 1.00000
  O31 O 0.18239 0.10325 0.97559 1.00000
  O32 O 0.12310 0.41941 0.09730 1.00000
  O33 O 0.90151 0.82536 0.52154 1.00000
  O34 O 0.70224 0.58686 0.17502 1.00000
  O35 O 0.59537 0.61738 0.41841 1.00000
  O36 O 0.92022 0.82949 0.80402 1.00000
  O37 O 0.36969 0.40667 0.08686 1.00000
  O38 O 0.37989 0.98023 0.80327 1.00000
  O39 O 0.32079 0.79032 0.41195 1.00000
  O40 O 0.59714 0.97590 0.67745 1.00000
  O41 O 0.97240 0.60064 0.17441 1.00000
  O42 O 0.12081 0.69787 0.52337 1.00000
  O43 O 0.80363 0.48185 0.38075 1.00000
  O44 O 0.52393 0.19942 0.12086 1.00000
  O45 O 0.97949 0.38052 0.30150 1.00000
  O46 O 0.57615 0.69801 0.67245 1.00000
  O47 O 0.32434 0.52007 0.39602 1.00000
  O48 O 0.69758 0.11859 0.02106 1.00000
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