Li2PtO3
Alexandria ALEXAlex-ID: agm005286158 · 空间群: C2 (#5)
基础信息
化学式
Li2PtO3
Alex-ID
agm005286158
元素数
3
位点数
72
空间群
C2 (#5)
晶系
monoclinic
体积
698.05
ų
晶胞参数 a
5.2702
Å
晶胞参数 b
5.2702
Å
晶胞参数 c
29.0027
Å
α 角
89.98
°
β 角
89.98
°
γ 角
119.94
°
组成
元素组成（原子分数）
组成信息
化学式
Li2PtO3
Li
24.00 · 33.3%
Pt
12.00 · 16.7%
O
36.00 · 50.0%
能量与稳定性
凸包上方能量
0.0002
eV/atom
形成能
-1.6744
eV/atom
校正后总能量
-418.0398
eV
原始总能量
-392.7574
eV
电子结构
间接带隙
1.8545
eV
直接带隙
1.8545
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB2C3_273_spg5
分解产物
Li2PtO3
计算时间
2023-01-19 14:04:03.876731
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: agm005286158).
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 agm005286158
data_agm005286158
_cell_length_a 5.27017
_cell_length_b 5.27016
_cell_length_c 29.00267
_cell_angle_alpha 89.98249
_cell_angle_beta 89.98269
_cell_angle_gamma 119.93845
_cell_volume 698.04992
_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 0.33288 0.66713 0.00001 1.00000
Li2 Li 0.00551 0.33618 0.08328 1.00000
Li3 Li 0.66234 0.66469 0.08333 1.00000
Li4 Li 0.33304 0.99995 0.08331 1.00000
Li5 Li 0.33295 0.33256 0.16660 1.00000
Li6 Li 0.33615 0.66450 0.25001 1.00000
Li7 Li 0.00104 0.00074 0.24988 1.00000
Li8 Li 0.66374 0.33569 0.24996 1.00000
Li9 Li 0.66674 0.66671 0.33327 1.00000
Li10 Li 0.66943 0.99691 0.41665 1.00000
Li11 Li 0.33306 0.33303 0.41667 1.00000
Li12 Li 0.99694 0.66941 0.41665 1.00000
Li13 Li 0.00001 0.99999 0.49999 1.00000
Li14 Li 0.33060 0.00306 0.58333 1.00000
Li15 Li 0.66695 0.66693 0.58331 1.00000
Li16 Li 0.00308 0.33058 0.58333 1.00000
Li17 Li 0.33328 0.33325 0.66673 1.00000
Li18 Li 0.66431 0.33625 0.75005 1.00000
Li19 Li 0.99926 0.99896 0.75013 1.00000
Li20 Li 0.33549 0.66385 0.74999 1.00000
Li21 Li 0.66744 0.66704 0.83341 1.00000
Li22 Li 0.33532 0.33766 0.91669 1.00000
Li23 Li 0.66382 0.99449 0.91674 1.00000
Li24 Li 0.00004 0.66696 0.91670 1.00000
Pt1 Pt 0.66660 0.33340 0.00001 1.00000
Pt2 Pt 0.00004 0.99995 0.00001 1.00000
Pt3 Pt 0.66677 0.00019 0.16663 1.00000
Pt4 Pt 0.00022 0.66684 0.16663 1.00000
Pt5 Pt 0.99992 0.33323 0.33332 1.00000
Pt6 Pt 0.33325 0.99992 0.33332 1.00000
Pt7 Pt 0.33334 0.66667 0.49999 1.00000
Pt8 Pt 0.66669 0.33332 0.49999 1.00000
Pt9 Pt 0.66675 0.00007 0.66668 1.00000
Pt10 Pt 0.00007 0.66674 0.66667 1.00000
Pt11 Pt 0.99981 0.33323 0.83338 1.00000
Pt12 Pt 0.33317 0.99978 0.83338 1.00000
O1 O 0.33255 0.31860 0.03921 1.00000
O2 O 0.68040 0.01411 0.03875 1.00000
O3 O 0.98577 0.66626 0.03879 1.00000
O4 O 0.33331 0.68119 0.12742 1.00000
O5 O 0.68097 0.33345 0.12791 1.00000
O6 O 0.98636 0.98652 0.12786 1.00000
O7 O 0.68134 0.68086 0.20585 1.00000
O8 O 0.98563 0.33281 0.20536 1.00000
O9 O 0.33331 0.98604 0.20541 1.00000
O10 O 0.66624 0.01389 0.29459 1.00000
O11 O 0.01394 0.66623 0.29459 1.00000
O12 O 0.31925 0.31927 0.29404 1.00000
O13 O 0.01395 0.01394 0.37260 1.00000
O14 O 0.31914 0.66688 0.37204 1.00000
O15 O 0.66690 0.31914 0.37204 1.00000
O16 O 0.99970 0.34735 0.46126 1.00000
O17 O 0.34737 0.99968 0.46126 1.00000
O18 O 0.65258 0.65256 0.46070 1.00000
O19 O 0.34744 0.34742 0.53927 1.00000
O20 O 0.65265 0.00030 0.53872 1.00000
O21 O 0.00032 0.65263 0.53872 1.00000
O22 O 0.68085 0.33310 0.62794 1.00000
O23 O 0.33311 0.68085 0.62795 1.00000
O24 O 0.98604 0.98604 0.62739 1.00000
O25 O 0.68073 0.68075 0.70595 1.00000
O26 O 0.33377 0.98604 0.70541 1.00000
O27 O 0.98610 0.33375 0.70540 1.00000
O28 O 0.01396 0.66669 0.79459 1.00000
O29 O 0.66719 0.01436 0.79465 1.00000
O30 O 0.31913 0.31865 0.79415 1.00000
O31 O 0.01348 0.01363 0.87215 1.00000
O32 O 0.31881 0.66670 0.87259 1.00000
O33 O 0.66655 0.31902 0.87210 1.00000
O34 O 0.98588 0.31959 0.96128 1.00000
O35 O 0.33373 0.01422 0.96123 1.00000
O36 O 0.68139 0.66744 0.96081 1.00000
