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SrPr2Fe2CoO9

Alexandria ALEX

Alex-ID: agm011139997 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式
SrPr2Fe2CoO9
Alex-ID
agm011139997
元素数
5
位点数
60
空间群
P1 (#1)
晶系
triclinic
体积
713.31
ų
晶胞参数 a
5.5251
Å
晶胞参数 b
5.5195
Å
晶胞参数 c
23.3907
Å
α 角
90.12
°
β 角
89.94
°
γ 角
90.09
°

组成

元素组成（原子分数）
组成信息
化学式
SrPr2Fe2CoO9
Sr
4.00 · 6.7%
Pr
8.00 · 13.3%
Fe
8.00 · 13.3%
Co
4.00 · 6.7%
O
36.00 · 60.0%

能量与稳定性

凸包上方能量
0.0078
eV/atom
形成能
-2.5921
eV/atom
校正后总能量
-475.2487
eV
原始总能量
-420.6062
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0240
eV
费米能级态密度
6.1043
总磁矩
8.6009
μB

其他信息

原型 ID

ABC2D2E9_5_spg1

分解产物

PrFeO3 SrCoO3

计算时间

2024-08-18 19:32:19.532520

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: agm011139997).

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 agm011139997
data_agm011139997
_cell_length_a     5.52508
_cell_length_b     5.51945
_cell_length_c     23.39073
_cell_angle_alpha  90.12207
_cell_angle_beta   89.94257
_cell_angle_gamma  90.08511
_cell_volume       713.30642
_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
  Sr1 Sr 0.50548 0.48055 0.41674 1.00000
  Sr2 Sr 0.50898 0.48171 0.08317 1.00000
  Sr3 Sr 0.00209 0.01860 0.58287 1.00000
  Sr4 Sr 0.00109 0.01848 0.25133 1.00000
  Pr1 Pr 0.99108 0.96608 0.75041 1.00000
  Pr2 Pr 0.99310 0.96507 0.41607 1.00000
  Pr3 Pr 0.99658 0.96690 0.08285 1.00000
  Pr4 Pr 0.50450 0.46437 0.75052 1.00000
  Pr5 Pr 0.49103 0.54090 0.91529 1.00000
  Pr6 Pr 0.48576 0.53098 0.58278 1.00000
  Pr7 Pr 0.48924 0.53045 0.25238 1.00000
  Pr8 Pr 0.00338 0.03545 0.91627 1.00000
  Fe1 Fe 0.00021 0.49403 0.49978 1.00000
  Fe2 Fe 0.00122 0.49689 0.16807 1.00000
  Fe3 Fe 0.50106 0.00089 0.50071 1.00000
  Fe4 Fe 0.50229 0.00756 0.99921 1.00000
  Fe5 Fe 0.49604 0.99850 0.66740 1.00000
  Fe6 Fe 0.50247 0.00288 0.16637 1.00000
  Fe7 Fe 0.49958 0.00433 0.33339 1.00000
  Fe8 Fe 0.99802 0.50049 0.83324 1.00000
  Co1 Co 0.49766 0.00187 0.83331 1.00000
  Co2 Co 0.00067 0.50264 0.99856 1.00000
  Co3 Co 0.99795 0.49712 0.66808 1.00000
  Co4 Co 0.99965 0.49826 0.33366 1.00000
  O1 O 0.92411 0.48797 0.91784 1.00000
  O2 O 0.92333 0.49155 0.58987 1.00000
  O3 O 0.92332 0.49272 0.25268 1.00000
  O4 O 0.78600 0.22596 0.34554 1.00000
  O5 O 0.77618 0.21457 0.82066 1.00000
  O6 O 0.78791 0.21321 0.48931 1.00000
  O7 O 0.77759 0.22966 0.68396 1.00000
  O8 O 0.78672 0.22089 0.15296 1.00000
  O9 O 0.79632 0.22241 0.00942 1.00000
  O10 O 0.71189 0.72250 0.82071 1.00000
  O11 O 0.73051 0.71807 0.68383 1.00000
  O12 O 0.73159 0.72329 0.49217 1.00000
  O13 O 0.73936 0.72787 0.34396 1.00000
  O14 O 0.73721 0.72742 0.00826 1.00000
  O15 O 0.73882 0.73060 0.15482 1.00000
  O16 O 0.57026 0.99036 0.91442 1.00000
  O17 O 0.55193 0.98229 0.58673 1.00000
  O18 O 0.54881 0.98624 0.25041 1.00000
  O19 O 0.42939 0.00244 0.41565 1.00000
  O20 O 0.42399 0.01360 0.75235 1.00000
  O21 O 0.43094 0.00595 0.08038 1.00000
  O22 O 0.27043 0.28391 0.98293 1.00000
  O23 O 0.28452 0.28083 0.84630 1.00000
  O24 O 0.27560 0.28897 0.65763 1.00000
  O25 O 0.28372 0.28237 0.51336 1.00000
  O26 O 0.27186 0.28313 0.32097 1.00000
  O27 O 0.28254 0.28406 0.17700 1.00000
  O28 O 0.21875 0.77358 0.98332 1.00000
  O29 O 0.21941 0.76365 0.65848 1.00000
  O30 O 0.21988 0.78679 0.84622 1.00000
  O31 O 0.22692 0.75928 0.32137 1.00000
  O32 O 0.22981 0.76682 0.51103 1.00000
  O33 O 0.23127 0.76704 0.17452 1.00000
  O34 O 0.07038 0.50979 0.74949 1.00000
  O35 O 0.05759 0.51602 0.41293 1.00000
  O36 O 0.06204 0.51919 0.07609 1.00000
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