LiFeP4RhO14

Alexandria ALEX

Alex-ID: agm011016003 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

LiFeP4RhO14

Alex-ID

agm011016003

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

266.38

Å³

晶胞参数 a

4.8914

晶胞参数 b

6.9919

晶胞参数 c

8.1710

α 角

90.20

β 角

90.66

γ 角

107.57

组成

元素组成（原子分数）

组成信息

化学式

LiFeP4RhO14

1.00 · 4.8%

4.00 · 19.0%

1.00 · 4.8%

14.00 · 66.7%

能量与稳定性

凸包上方能量

0.0285

eV/atom

形成能

-2.3555

eV/atom

校正后总能量

-158.2484

原始总能量

-145.6833

电子结构

间接带隙

0.0000

直接带隙

0.0734

费米能级态密度

5.2705

总磁矩

6.0608

μB

其他信息

原型 ID

ABCD4E14_13_spg1

分解产物

LiFe(PO3)4 RhO2

计算时间

2024-04-22 16:55:13.290947

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: agm011016003).

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 agm011016003
data_agm011016003
_cell_length_a     4.89137
_cell_length_b     6.99186
_cell_length_c     8.17098
_cell_angle_alpha  90.20077
_cell_angle_beta   90.66039
_cell_angle_gamma  107.57183
_cell_volume       266.38167
_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
  Li1 Li 0.15912 0.68124 0.63034 1.00000
  Fe1 Fe 0.78109 0.26624 0.49188 1.00000
  P1 P 0.60354 0.48366 0.82153 1.00000
  P2 P 0.78477 0.90665 0.21701 1.00000
  P3 P 0.23621 0.09538 0.72416 1.00000
  P4 P 0.38577 0.51679 0.31591 1.00000
  Rh1 Rh 0.21168 0.72333 0.00104 1.00000
  O1 O 0.99233 0.17117 0.66822 1.00000
  O2 O 0.86020 0.10038 0.31339 1.00000
  O3 O 0.81025 0.54039 0.96783 1.00000
  O4 O 0.74674 0.49426 0.65539 1.00000
  O5 O 0.55150 0.36788 0.33329 1.00000
  O6 O 0.42826 0.06851 0.58477 1.00000
  O7 O 0.42640 0.25404 0.85741 1.00000
  O8 O 0.60061 0.74150 0.34340 1.00000
  O9 O 0.60720 0.90315 0.05833 1.00000
  O10 O 0.38423 0.60556 0.81353 1.00000
  O11 O 0.26355 0.50511 0.13910 1.00000
  O12 O 0.15432 0.50023 0.44441 1.00000
  O13 O 0.12214 0.89462 0.81574 1.00000
  O14 O 0.06610 0.85708 0.18130 1.00000

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