SrHfCoP2O9

Alexandria ALEX

Alex-ID: agm010936331 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

SrHfCoP2O9

Alex-ID

agm010936331

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

765.27

Å³

晶胞参数 a

6.7318

晶胞参数 b

7.7712

晶胞参数 c

14.6284

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

SrHfCoP2O9

4.00 · 7.1%

8.00 · 14.3%

36.00 · 64.3%

能量与稳定性

凸包上方能量

0.0198

eV/atom

形成能

-3.0463

eV/atom

校正后总能量

-467.4323

原始总能量

-434.6538

电子结构

间接带隙

2.9832

直接带隙

2.9846

费米能级态密度

0.0000

总磁矩

12.0132

μB

其他信息

原型 ID

ABCD2E9_19_spg62

分解产物

Sr2Co(PO4)2 SrCo2(PO4)2 SrHf4(PO4)6 HfO2

计算时间

2025-03-12 13:40:54

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: agm010936331).

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 agm010936331
data_agm010936331
_cell_length_a     6.73181
_cell_length_b     7.77117
_cell_length_c     14.62839
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       765.27077
_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 0.25000 0.39608 0.78748 1.00000
  Sr2 Sr 0.25000 0.10392 0.28748 1.00000
  Sr3 Sr 0.75000 0.60392 0.21252 1.00000
  Sr4 Sr 0.75000 0.89608 0.71252 1.00000
  Hf1 Hf 0.25000 0.84742 0.88148 1.00000
  Hf2 Hf 0.75000 0.15258 0.11852 1.00000
  Hf3 Hf 0.75000 0.34742 0.61852 1.00000
  Hf4 Hf 0.25000 0.65258 0.38148 1.00000
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Co3 Co 0.50000 0.00000 0.50000 1.00000
  Co4 Co 0.50000 0.50000 0.00000 1.00000
  P1 P 0.75000 0.85006 0.93677 1.00000
  P2 P 0.25000 0.14994 0.06323 1.00000
  P3 P 0.25000 0.35006 0.56323 1.00000
  P4 P 0.75000 0.64994 0.43677 1.00000
  P5 P 0.25000 0.88684 0.68579 1.00000
  P6 P 0.75000 0.11316 0.31421 1.00000
  P7 P 0.75000 0.38684 0.81421 1.00000
  P8 P 0.25000 0.61316 0.18579 1.00000
  O1 O 0.56095 0.10959 0.37270 1.00000
  O2 O 0.06095 0.89041 0.62730 1.00000
  O3 O 0.43905 0.60959 0.12730 1.00000
  O4 O 0.93905 0.39041 0.87270 1.00000
  O5 O 0.43905 0.89041 0.62730 1.00000
  O6 O 0.93905 0.10959 0.37270 1.00000
  O7 O 0.56095 0.39041 0.87270 1.00000
  O8 O 0.06095 0.60959 0.12730 1.00000
  O9 O 0.75000 0.82657 0.48317 1.00000
  O10 O 0.25000 0.17343 0.51683 1.00000
  O11 O 0.25000 0.32657 0.01683 1.00000
  O12 O 0.75000 0.67343 0.98317 1.00000
  O13 O 0.25000 0.62271 0.93507 1.00000
  O14 O 0.75000 0.37729 0.06493 1.00000
  O15 O 0.75000 0.12271 0.56493 1.00000
  O16 O 0.25000 0.87729 0.43507 1.00000
  O17 O 0.25000 0.72146 0.74896 1.00000
  O18 O 0.75000 0.27854 0.25104 1.00000
  O19 O 0.75000 0.22146 0.75104 1.00000
  O20 O 0.25000 0.77854 0.24896 1.00000
  O21 O 0.93467 0.62923 0.37314 1.00000
  O22 O 0.43467 0.37077 0.62686 1.00000
  O23 O 0.06533 0.12923 0.12686 1.00000
  O24 O 0.56533 0.87077 0.87314 1.00000
  O25 O 0.06533 0.37077 0.62686 1.00000
  O26 O 0.56533 0.62923 0.37314 1.00000
  O27 O 0.93467 0.87077 0.87314 1.00000
  O28 O 0.43467 0.12923 0.12686 1.00000
  O29 O 0.25000 0.46828 0.26135 1.00000
  O30 O 0.75000 0.53172 0.73865 1.00000
  O31 O 0.75000 0.96828 0.23865 1.00000
  O32 O 0.25000 0.03172 0.76135 1.00000
  O33 O 0.25000 0.49381 0.49084 1.00000
  O34 O 0.75000 0.50619 0.50916 1.00000
  O35 O 0.75000 0.99381 0.00916 1.00000
  O36 O 0.25000 0.00619 0.99084 1.00000

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