FeBP2H4NO8

Alexandria ALEX

Alex-ID: agm006339554 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

FeBP2H4NO8

Alex-ID

agm006339554

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

373.22

Å³

晶胞参数 a

7.5249

晶胞参数 b

7.6675

晶胞参数 c

8.0684

α 角

60.94

β 角

77.46

γ 角

66.58

组成

元素组成（原子分数）

组成信息

化学式

FeBP2H4NO8

2.00 · 5.9%

4.00 · 11.8%

8.00 · 23.5%

2.00 · 5.9%

16.00 · 47.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.0641

eV/atom

校正后总能量

-243.2529

原始总能量

-226.5502

电子结构

间接带隙

3.9246

直接带隙

3.9282

费米能级态密度

0.0000

总磁矩

8.0000

μB

其他信息

原型 ID

ABCD2E4F8_1_spg2

分解产物

FeBP2H4NO8

计算时间

2025-03-04 22:50:36

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: agm006339554).

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 agm006339554
data_agm006339554
_cell_length_a     7.52490
_cell_length_b     7.66746
_cell_length_c     8.06843
_cell_angle_alpha  60.93640
_cell_angle_beta   77.46058
_cell_angle_gamma  66.58101
_cell_volume       373.21764
_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
  Fe1 Fe 0.80887 0.74481 0.54736 1.00000
  Fe2 Fe 0.19113 0.25519 0.45264 1.00000
  B1 B 0.70005 0.08336 0.99519 1.00000
  B2 B 0.29995 0.91664 0.00481 1.00000
  P1 P 0.53509 0.09081 0.70692 1.00000
  P2 P 0.01918 0.72661 0.16163 1.00000
  P3 P 0.98082 0.27339 0.83837 1.00000
  P4 P 0.46491 0.90919 0.29308 1.00000
  H1 H 0.40353 0.48719 0.75569 1.00000
  H2 H 0.59647 0.51281 0.24431 1.00000
  H3 H 0.84037 0.43311 0.23094 1.00000
  H4 H 0.15963 0.56689 0.76906 1.00000
  H5 H 0.72482 0.34647 0.14274 1.00000
  H6 H 0.27499 0.74425 0.62086 1.00000
  H7 H 0.27518 0.65353 0.85726 1.00000
  H8 H 0.72501 0.25575 0.37914 1.00000
  N1 N 0.72061 0.38717 0.24922 1.00000
  N2 N 0.27939 0.61283 0.75078 1.00000
  O1 O 0.16162 0.13004 0.96924 1.00000
  O2 O 0.00205 0.77454 0.32715 1.00000
  O3 O 0.28490 0.00814 0.39118 1.00000
  O4 O 0.58849 0.17665 0.82399 1.00000
  O5 O 0.41151 0.82335 0.17601 1.00000
  O6 O 0.83838 0.86996 0.03076 1.00000
  O7 O 0.99795 0.22546 0.67285 1.00000
  O8 O 0.71510 0.99186 0.60882 1.00000
  O9 O 0.95584 0.50348 0.78388 1.00000
  O10 O 0.04416 0.49652 0.21612 1.00000
  O11 O 0.79593 0.23211 0.96787 1.00000
  O12 O 0.20407 0.76789 0.03213 1.00000
  O13 O 0.61079 0.71638 0.43773 1.00000
  O14 O 0.38921 0.28362 0.56227 1.00000
  O15 O 0.55915 0.08407 0.15641 1.00000
  O16 O 0.44085 0.91593 0.84359 1.00000

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