LiCrP2HO7

Alexandria ALEX

Alex-ID: agm006333565 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

LiCrP2HO7

Alex-ID

agm006333565

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

293.54

Å³

晶胞参数 a

6.3960

晶胞参数 b

6.5837

晶胞参数 c

7.6810

α 角

104.25

β 角

86.86

γ 角

110.46

组成

元素组成（原子分数）

组成信息

化学式

LiCrP2HO7

2.00 · 8.3%

4.00 · 16.7%

2.00 · 8.3%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0326

eV/atom

形成能

-2.4405

eV/atom

校正后总能量

-179.1812

原始总能量

-165.3231

电子结构

间接带隙

3.1248

直接带隙

3.1718

费米能级态密度

0.0000

总磁矩

8.0000

μB

其他信息

原型 ID

ABCD2E7_60_spg2

分解产物

Li2CrP2O7 CrP2H2O7

计算时间

2024-04-07 09:53:46

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: agm006333565).

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 agm006333565
data_agm006333565
_cell_length_a     6.39603
_cell_length_b     6.58367
_cell_length_c     7.68099
_cell_angle_alpha  104.24992
_cell_angle_beta   86.85985
_cell_angle_gamma  110.45917
_cell_volume       293.54125
_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 0.36787 0.76683 0.07709 1.00000
  Li2 Li 0.63213 0.23317 0.92291 1.00000
  Cr1 Cr 0.21285 0.26030 0.27169 1.00000
  Cr2 Cr 0.78715 0.73970 0.72831 1.00000
  P1 P 0.26888 0.62131 0.64922 1.00000
  P2 P 0.73112 0.37869 0.35078 1.00000
  P3 P 0.86655 0.72743 0.13938 1.00000
  P4 P 0.13345 0.27257 0.86062 1.00000
  H1 H 0.24209 0.98836 0.75268 1.00000
  H2 H 0.75791 0.01164 0.24732 1.00000
  O1 O 0.11322 0.76004 0.68563 1.00000
  O2 O 0.88678 0.23996 0.31437 1.00000
  O3 O 0.09893 0.90716 0.15045 1.00000
  O4 O 0.90107 0.09284 0.84955 1.00000
  O5 O 0.46922 0.74486 0.78422 1.00000
  O6 O 0.53078 0.25514 0.21578 1.00000
  O7 O 0.32382 0.56689 0.45331 1.00000
  O8 O 0.67618 0.43311 0.54669 1.00000
  O9 O 0.68152 0.84042 0.18521 1.00000
  O10 O 0.31848 0.15958 0.81479 1.00000
  O11 O 0.13035 0.38352 0.69637 1.00000
  O12 O 0.86965 0.61648 0.30363 1.00000
  O13 O 0.20416 0.44692 0.03551 1.00000
  O14 O 0.79584 0.55308 0.96449 1.00000

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