Ba2FeCo2B2(P2O9)2

Alexandria ALEX

Alex-ID: agm010243172 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ba2FeCo2B2(P2O9)2

Alex-ID

agm010243172

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

361.91

Å³

晶胞参数 a

5.3799

晶胞参数 b

8.2201

晶胞参数 c

8.3013

α 角

89.67

β 角

88.14

γ 角

80.52

组成

元素组成（原子分数）

组成信息

化学式

Ba2FeCo2B2(P2O9)2

2.00 · 6.9%

1.00 · 3.4%

2.00 · 6.9%

4.00 · 13.8%

18.00 · 62.1%

能量与稳定性

凸包上方能量

0.0265

eV/atom

形成能

-2.7068

eV/atom

校正后总能量

-229.2947

原始总能量

-210.1725

电子结构

间接带隙

2.8402

直接带隙

2.8464

费米能级态密度

0.0000

总磁矩

10.0262

μB

其他信息

原型 ID

AB2C2D2E4F18_0_spg2

分解产物

BaBPO5 FeCo2(PO4)2

计算时间

2024-08-25 00:09:38.325784

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: agm010243172).

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 agm010243172
data_agm010243172
_cell_length_a     5.37994
_cell_length_b     8.22012
_cell_length_c     8.30133
_cell_angle_alpha  89.67100
_cell_angle_beta   88.14035
_cell_angle_gamma  80.51745
_cell_volume       361.90858
_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 0.72336 0.11676 0.31125 1.00000
  Ba2 Ba 0.27664 0.88324 0.68875 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.25717 0.79916 0.20966 1.00000
  Co2 Co 0.74283 0.20084 0.79034 1.00000
  B1 B 0.11335 0.45653 0.26010 1.00000
  B2 B 0.88665 0.54347 0.73990 1.00000
  P1 P 0.20416 0.29844 0.56664 1.00000
  P2 P 0.79584 0.70156 0.43336 1.00000
  P3 P 0.21925 0.18774 0.05790 1.00000
  P4 P 0.78075 0.81226 0.94210 1.00000
  O1 O 0.45206 0.19422 0.61947 1.00000
  O2 O 0.54794 0.80578 0.38053 1.00000
  O3 O 0.00918 0.80641 0.42874 1.00000
  O4 O 0.99082 0.19359 0.57126 1.00000
  O5 O 0.13254 0.45910 0.66925 1.00000
  O6 O 0.86746 0.54090 0.33075 1.00000
  O7 O 0.26363 0.35231 0.38933 1.00000
  O8 O 0.73637 0.64769 0.61067 1.00000
  O9 O 0.09478 0.13735 0.90879 1.00000
  O10 O 0.90522 0.86265 0.09121 1.00000
  O11 O 0.47533 0.24875 0.01852 1.00000
  O12 O 0.52467 0.75125 0.98148 1.00000
  O13 O 0.26746 0.04965 0.18654 1.00000
  O14 O 0.73254 0.95035 0.81346 1.00000
  O15 O 0.03175 0.33466 0.14367 1.00000
  O16 O 0.96825 0.66534 0.85633 1.00000
  O17 O 0.26790 0.55958 0.18651 1.00000
  O18 O 0.73210 0.44042 0.81349 1.00000

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