Na3Li3Fe2P2(CO7)2

Alexandria ALEX

Alex-ID: agm005222006 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Na3Li3Fe2P2(CO7)2

Alex-ID

agm005222006

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

300.24

Å³

晶胞参数 a

5.1009

晶胞参数 b

6.7755

晶胞参数 c

8.7103

α 角

89.16

β 角

85.93

γ 角

89.44

组成

元素组成（原子分数）

组成信息

化学式

Na3Li3Fe2P2(CO7)2

3.00 · 11.5%

2.00 · 7.7%

14.00 · 53.8%

能量与稳定性

凸包上方能量

0.0206

eV/atom

形成能

-2.3426

eV/atom

校正后总能量

-186.2134

原始总能量

-170.9153

电子结构

间接带隙

3.7799

直接带隙

3.7805

费米能级态密度

0.0000

总磁矩

8.0001

μB

其他信息

原型 ID

A2B2C2D3E3F14_0_spg1

分解产物

FeCO3 Na3FePCO7 Li3PO4

计算时间

2023-05-10 15:03:56.633514

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: agm005222006).

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

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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 agm005222006
data_agm005222006
_cell_length_a     5.10093
_cell_length_b     6.77555
_cell_length_c     8.71031
_cell_angle_alpha  89.16127
_cell_angle_beta   85.93117
_cell_angle_gamma  89.44493
_cell_volume       300.23972
_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
  Na1 Na 0.73241 0.98897 0.73750 1.00000
  Na2 Na 0.73148 0.50699 0.74234 1.00000
  Na3 Na 0.27305 0.49254 0.25926 1.00000
  Li1 Li 0.20431 0.75509 0.89287 1.00000
  Li2 Li 0.27040 0.02206 0.27474 1.00000
  Li3 Li 0.78037 0.23319 0.10603 1.00000
  Fe1 Fe 0.21978 0.24687 0.64958 1.00000
  Fe2 Fe 0.79625 0.76200 0.34316 1.00000
  P1 P 0.28174 0.75186 0.58781 1.00000
  P2 P 0.73505 0.24919 0.40556 1.00000
  C1 C 0.29386 0.23775 0.95615 1.00000
  C2 C 0.68253 0.75977 0.05051 1.00000
  O1 O 0.58581 0.74714 0.91808 1.00000
  O2 O 0.04553 0.24376 0.93457 1.00000
  O3 O 0.46153 0.24346 0.83467 1.00000
  O4 O 0.18977 0.92855 0.69214 1.00000
  O5 O 0.19440 0.56553 0.68470 1.00000
  O6 O 0.58630 0.75231 0.56015 1.00000
  O7 O 0.85076 0.25632 0.56513 1.00000
  O8 O 0.16168 0.76116 0.42921 1.00000
  O9 O 0.43127 0.21909 0.43098 1.00000
  O10 O 0.79273 0.43912 0.30672 1.00000
  O11 O 0.85940 0.07807 0.30573 1.00000
  O12 O 0.52327 0.78044 0.17467 1.00000
  O13 O 0.93317 0.75134 0.06605 1.00000
  O14 O 0.38315 0.22743 0.09169 1.00000

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