LiNbO3
传统材料 TRAMP-ID: mp-685413 · 空间群: P1 (#1)
基础信息
化学式
LiNbO3
MP-ID
mp-685413
元素数
3
位点数
130
密度
4.2970
g/cm³
体积
1,485.47
ų
晶胞参数 a
5.6780
Å
晶胞参数 b
5.6903
Å
晶胞参数 c
74.1391
Å
α 角
54.70
°
β 角
54.77
°
γ 角
54.68
°
空间群
P1
点群
1
晶体系统
Triclinic
Bravais 格子
aP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-2.78434
eV/atom
能量/原子
-8.15516
eV/atom
凸包距离
0.1152
eV/atom
未修正能量
-7.7430
eV/atom
体积/原子
11.43
ų
c/a 比
13.0572
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
Yes
总磁矩
2.7137
μB
磁有序
FM
磁性位点数
6
磁化强度/体积
0.001830
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
O · 0.600
元素家族
N/A
溶质分数
0.400
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.497
家族
O-rich Multi-Component
基质元素
O · 0.600
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-685413
参考引用
The crystal structure and related material properties of LiNbO3 were obtained from the Materials Project database (MP-ID: mp-685413, database version v2026.04.13).
文献引用
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_LiNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67802006
_cell_length_b 5.69027270
_cell_length_c 74.13907331
_cell_angle_alpha 54.70414115
_cell_angle_beta 54.77100111
_cell_angle_gamma 54.68420879
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNbO3
_chemical_formula_sum 'Li26 Nb26 O78'
_cell_volume 1485.47115392
_cell_formula_units_Z 26
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.19855451 0.23044154 0.09673227 1.0
Li Li1 1 0.67025722 0.65512798 0.05431025 1.0
Li Li2 1 0.81138787 0.83667386 0.06453266 1.0
Li Li3 1 0.78639853 0.76981360 0.14180386 1.0
Li Li4 1 0.79611898 0.79696165 0.21606739 1.0
Li Li5 1 0.79682581 0.79291285 0.29178496 1.0
Li Li6 1 0.79316652 0.79659413 0.36896506 1.0
Li Li7 1 0.80198084 0.80747683 0.44449535 1.0
Li Li8 1 0.29982168 0.31378169 0.55725202 1.0
Li Li9 1 0.81004031 0.79921081 0.51996107 1.0
Li Li10 1 0.27429269 0.29407419 0.63605327 1.0
Li Li11 1 0.80794739 0.79418096 0.59658082 1.0
Li Li12 1 0.27761008 0.28394632 0.71391979 1.0
Li Li13 1 0.67080470 0.68330020 0.66734108 1.0
Li Li14 1 0.83753967 0.82905010 0.67846883 1.0
Li Li15 1 0.27989852 0.28259422 0.79099579 1.0
Li Li16 1 0.67876138 0.67806129 0.74448031 1.0
Li Li17 1 0.83263476 0.83056615 0.75574720 1.0
Li Li18 1 0.27759045 0.28210553 0.86837271 1.0
Li Li19 1 0.67694765 0.67678784 0.82172300 1.0
Li Li20 1 0.82888015 0.83009822 0.83303697 1.0
Li Li21 1 0.27733692 0.28163993 0.94550471 1.0
Li Li22 1 0.68047189 0.67332199 0.89850702 1.0
Li Li23 1 0.82673206 0.83169627 0.91008138 1.0
Li Li24 1 0.68223280 0.67078463 0.97559078 1.0
Li Li25 1 0.82436383 0.83445131 0.98702550 1.0
Nb Nb26 1 0.00861757 0.98177387 0.00402422 1.0
Nb Nb27 1 0.00754085 0.97730847 0.08109381 1.0
Nb Nb28 1 0.45846612 0.51019731 0.04048291 1.0
Nb Nb29 1 0.00296977 0.97435431 0.15861141 1.0
Nb Nb30 1 0.46507802 0.49823934 0.12039288 1.0
Nb Nb31 1 0.01897245 0.01499192 0.23224426 1.0
Nb Nb32 1 0.49093498 0.51437006 0.19514994 1.0
Nb Nb33 1 0.01947002 0.02211039 0.30918466 1.0
Nb Nb34 1 0.52118097 0.50392217 0.26946172 1.0
Nb Nb35 1 0.01365382 0.01695549 0.38633885 1.0
Nb Nb36 1 0.49706290 0.51039564 0.34748017 1.0
Nb Nb37 1 0.00243779 0.04282559 0.45969848 1.0
Nb Nb38 1 0.52024293 0.52161961 0.42265503 1.0
Nb Nb39 1 0.01067427 0.04563428 0.53404272 1.0
Nb Nb40 1 0.53865950 0.51033285 0.49603021 1.0
Nb Nb41 1 0.99872360 0.04011233 0.61211609 1.0
Nb Nb42 1 0.54355694 0.50060955 0.57358446 1.0
Nb Nb43 1 0.00737165 0.03120190 0.69195814 1.0
Nb Nb44 1 0.52255374 0.49064964 0.65138460 1.0
Nb Nb45 1 0.01110932 0.01315348 0.77007894 1.0
Nb Nb46 1 0.50832366 0.49901527 0.73011678 1.0
Nb Nb47 1 0.00953447 0.01028549 0.84705938 1.0
Nb Nb48 1 0.50033423 0.50052487 0.80763127 1.0
Nb Nb49 1 0.01656225 0.99922145 0.92468603 1.0
Nb Nb50 1 0.49718905 0.49910639 0.88477491 1.0
Nb Nb51 1 0.48042952 0.49857340 0.96336267 1.0
O O52 1 0.09855893 0.41741236 0.05629529 1.0
O O53 1 0.41587433 0.75119671 0.00651069 1.0
O O54 1 0.76846409 0.10395717 0.02991975 1.0
O O55 1 0.26197840 0.85580319 0.04820109 1.0
O O56 1 0.64222747 0.25838556 0.06452841 1.0
O O57 1 0.12825249 0.38559073 0.13338764 1.0
O O58 1 0.86676217 0.66844359 0.01742291 1.0
O O59 1 0.40700513 0.77704940 0.08253550 1.0
O O60 1 0.77910437 0.13496591 0.10461596 1.0
O O61 1 0.25129672 0.88000533 0.12386842 1.0
O O62 1 0.65157446 0.25372818 0.14183735 1.0
O O63 1 0.12525910 0.38332155 0.21134035 1.0
O O64 1 0.88748253 0.64745505 0.09376392 1.0
O O65 1 0.38210005 0.74778477 0.16283601 1.0
O O66 1 0.76001661 0.11604808 0.18303713 1.0
O O67 1 0.23811054 0.85023961 0.20471389 1.0
O O68 1 0.66194242 0.24963939 0.21825736 1.0
O O69 1 0.12324135 0.38232521 0.28817960 1.0
O O70 1 0.85796972 0.66002282 0.17035566 1.0
O O71 1 0.37970279 0.74922646 0.24009984 1.0
O O72 1 0.75420972 0.12350187 0.25984702 1.0
O O73 1 0.23385398 0.82622706 0.28326568 1.0
O O74 1 0.66992761 0.23841080 0.29494790 1.0
O O75 1 0.12115011 0.38037314 0.36557788 1.0
O O76 1 0.83215169 0.67696307 0.24897472 1.0
O O77 1 0.38400564 0.74637511 0.31704118 1.0
O O78 1 0.75239496 0.12130333 0.33702492 1.0
O O79 1 0.24205591 0.83365856 0.35942651 1.0
O O80 1 0.67875932 0.24298534 0.37110830 1.0
O O81 1 0.11591362 0.38464327 0.44256465 1.0
O O82 1 0.82940828 0.68312442 0.32543824 1.0
O O83 1 0.37822288 0.75048357 0.39460468 1.0
O O84 1 0.75126226 0.12770198 0.41393916 1.0
O O85 1 0.24482572 0.83697499 0.43659652 1.0
O O86 1 0.65858050 0.23304690 0.45014375 1.0
O O87 1 0.11747961 0.38290161 0.52021732 1.0
O O88 1 0.84345998 0.66663547 0.40306503 1.0
O O89 1 0.38451684 0.75362390 0.47145891 1.0
O O90 1 0.75820740 0.12204524 0.49088559 1.0
O O91 1 0.24234286 0.84634499 0.51304711 1.0
O O92 1 0.63346025 0.22658724 0.52981218 1.0
O O93 1 0.10816915 0.37563188 0.59846473 1.0
O O94 1 0.85176222 0.64472959 0.48171158 1.0
O O95 1 0.37219565 0.74076371 0.55023185 1.0
O O96 1 0.72934594 0.12693578 0.56886588 1.0
O O97 1 0.23261090 0.87481456 0.58868594 1.0
O O98 1 0.61683448 0.23028916 0.60809285 1.0
O O99 1 0.09223486 0.40311074 0.67471615 1.0
O O100 1 0.87763061 0.61159058 0.55962821 1.0
O O101 1 0.37096016 0.72567157 0.62691351 1.0
O O102 1 0.72622959 0.09713984 0.64850095 1.0
O O103 1 0.24482214 0.86434389 0.66651609 1.0
O O104 1 0.63591084 0.24186852 0.68400263 1.0
O O105 1 0.10491605 0.39771323 0.75004130 1.0
O O106 1 0.86025647 0.61320800 0.63712141 1.0
O O107 1 0.39338828 0.73651869 0.70168203 1.0
O O108 1 0.74377376 0.09487538 0.72399520 1.0
O O109 1 0.25110738 0.86036990 0.74206934 1.0
O O110 1 0.63788517 0.25090813 0.75923373 1.0
O O111 1 0.11305888 0.39495600 0.82658727 1.0
O O112 1 0.86301932 0.62710469 0.71270961 1.0
O O113 1 0.39768975 0.74210764 0.77780905 1.0
O O114 1 0.74855032 0.10373703 0.79998033 1.0
O O115 1 0.25251031 0.86513751 0.81872795 1.0
O O116 1 0.64218215 0.25410193 0.83578114 1.0
O O117 1 0.10855912 0.39897575 0.90286574 1.0
O O118 1 0.86636258 0.63999833 0.78884308 1.0
O O119 1 0.40612795 0.74082303 0.85438179 1.0
O O120 1 0.74904221 0.11001313 0.87665803 1.0
O O121 1 0.25323009 0.86873713 0.89517633 1.0
O O122 1 0.64168454 0.25667460 0.91232715 1.0
O O123 1 0.11132750 0.40508458 0.97902771 1.0
O O124 1 0.86566941 0.64218373 0.86558838 1.0
O O125 1 0.41107433 0.74418544 0.93048034 1.0
O O126 1 0.75085351 0.10909106 0.95279339 1.0
O O127 1 0.26524583 0.86572743 0.97064577 1.0
O O128 1 0.66888882 0.25911112 0.98631010 1.0
O O129 1 0.87772935 0.64831462 0.94117790 1.0