LiTiAs4RhO14

Alexandria ALEX

Alex-ID: agm011027147 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

LiTiAs4RhO14

Alex-ID

agm011027147

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

298.06

Å³

晶胞参数 a

5.1012

晶胞参数 b

7.4409

晶胞参数 c

8.2385

α 角

91.22

β 角

90.33

γ 角

107.56

组成

元素组成（原子分数）

组成信息

化学式

LiTiAs4RhO14

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

0.0247

eV/atom

形成能

-1.8959

eV/atom

校正后总能量

-144.9866

原始总能量

-135.1545

电子结构

间接带隙

1.0525

直接带隙

1.0589

费米能级态密度

-0.0511

总磁矩

-0.0002

μB

其他信息

原型 ID

ABCD4E14_1_spg1

分解产物

AsRh3O8 AsO2 LiAsO3 TiAs2O7

计算时间

2025-03-12 01:11:46

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: agm011027147).

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 agm011027147
data_agm011027147
_cell_length_a     5.10123
_cell_length_b     7.44092
_cell_length_c     8.23848
_cell_angle_alpha  91.22398
_cell_angle_beta   90.32894
_cell_angle_gamma  107.55686
_cell_volume       298.05601
_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 0.12928 0.65592 0.63670 1.00000
  Ti1 Ti 0.77771 0.26484 0.48849 1.00000
  As1 As 0.59803 0.48643 0.83404 1.00000
  As2 As 0.79491 0.90552 0.20975 1.00000
  As3 As 0.22374 0.09414 0.72576 1.00000
  As4 As 0.39296 0.51672 0.31360 1.00000
  Rh1 Rh 0.21915 0.72912 0.99595 1.00000
  O1 O 0.95819 0.17194 0.66826 1.00000
  O2 O 0.86075 0.11089 0.32690 1.00000
  O3 O 0.82414 0.55529 0.99141 1.00000
  O4 O 0.74469 0.47705 0.64769 1.00000
  O5 O 0.58443 0.36611 0.32769 1.00000
  O6 O 0.43606 0.09662 0.56328 1.00000
  O7 O 0.41412 0.24614 0.88190 1.00000
  O8 O 0.60611 0.74946 0.36423 1.00000
  O9 O 0.61070 0.90676 0.03609 1.00000
  O10 O 0.36429 0.60789 0.80494 1.00000
  O11 O 0.27773 0.51258 0.11909 1.00000
  O12 O 0.14060 0.47949 0.45665 1.00000
  O13 O 0.10964 0.87240 0.79984 1.00000
  O14 O 0.10879 0.87185 0.18576 1.00000

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