La5Ti5O17
传统材料 TRAMP-ID: mp-558371 · 空间群: P2_1/c (#14)
基础信息
化学式
La5Ti5O17
MP-ID
mp-558371
元素数
3
位点数
108
密度
5.8709
g/cm³
体积
1,364.27
ų
晶胞参数 a
5.5330
Å
晶胞参数 b
7.8501
Å
晶胞参数 c
31.6534
Å
α 角
82.88
°
β 角
90.00
°
γ 角
90.00
°
空间群
P2_1/c
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mP
稳定性
Yes
堆积分数
-
能量属性
形成能/原子
-3.76263
eV/atom
能量/原子
-9.25421
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-15.3049
eV/atom
体积/原子
12.63
ų
c/a 比
5.7208
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
No
总磁矩
0.8773
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000640
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 · 0.630
元素家族
N/A
溶质分数
0.370
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.596
家族
O-rich Multi-Component
基质元素
O · 0.630
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-558371
参考引用
The crystal structure and related material properties of La5Ti5O17 were obtained from the Materials Project database (MP-ID: mp-558371, 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
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_La5Ti5O17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53301816
_cell_length_b 7.85012210
_cell_length_c 31.65342589
_cell_angle_alpha 82.88273954
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5Ti5O17
_chemical_formula_sum 'La20 Ti20 O68'
_cell_volume 1364.26859462
_cell_formula_units_Z 4
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
La La0 1 0.04554396 0.35611420 0.29446609 1.0
La La1 1 0.45445604 0.35611420 0.79446609 1.0
La La2 1 0.91131776 0.14338364 0.71667866 1.0
La La3 1 0.50266972 0.70256649 0.59373164 1.0
La La4 1 0.49921438 0.25188898 0.99668392 1.0
La La5 1 0.08868224 0.85661636 0.28332134 1.0
La La6 1 0.41131776 0.85661636 0.78332134 1.0
La La7 1 0.49896387 0.20689818 0.58747488 1.0
La La8 1 0.00078562 0.25188898 0.49668392 1.0
La La9 1 0.00266972 0.29743351 0.90626836 1.0
La La10 1 0.50103613 0.79310182 0.41252512 1.0
La La11 1 0.99733028 0.70256649 0.09373164 1.0
La La12 1 0.50078562 0.74811102 0.00331608 1.0
La La13 1 0.49733028 0.29743351 0.40626836 1.0
La La14 1 0.58868224 0.14338364 0.21667866 1.0
La La15 1 0.00103613 0.20689818 0.08747488 1.0
La La16 1 0.95445604 0.64388580 0.70553391 1.0
La La17 1 0.99921438 0.74811102 0.50331608 1.0
La La18 1 0.99896387 0.79310182 0.91252512 1.0
La La19 1 0.54554396 0.64388580 0.20553391 1.0
Ti Ti20 1 0.00799599 0.54498521 0.40692912 1.0
Ti Ti21 1 0.50888891 0.95272225 0.09245747 1.0
Ti Ti22 1 0.99200401 0.45501479 0.59307088 1.0
Ti Ti23 1 0.49200401 0.54498521 0.90692912 1.0
Ti Ti24 1 0.50799599 0.45501479 0.09307088 1.0
Ti Ti25 1 0.45986776 0.40963579 0.67815723 1.0
Ti Ti26 1 0.54013224 0.59036421 0.32184277 1.0
Ti Ti27 1 0.95986776 0.59036421 0.82184277 1.0
Ti Ti28 1 0.46430995 0.91399784 0.67676264 1.0
Ti Ti29 1 0.49111109 0.04727775 0.90754253 1.0
Ti Ti30 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti31 1 0.99111109 0.95272225 0.59245747 1.0
Ti Ti32 1 0.96430995 0.08600216 0.82323736 1.0
Ti Ti33 1 0.03569005 0.91399784 0.17676264 1.0
Ti Ti34 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti35 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti36 1 0.53569005 0.08600216 0.32323736 1.0
Ti Ti37 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti38 1 0.04013224 0.40963579 0.17815723 1.0
Ti Ti39 1 0.00888891 0.04727775 0.40754253 1.0
O O40 1 0.20083709 0.90948368 0.71216170 1.0
O O41 1 0.94665919 0.25016253 0.99971667 1.0
O O42 1 0.28142154 0.50367468 0.44941213 1.0
O O43 1 0.80717609 0.57400424 0.87994835 1.0
O O44 1 0.45570832 0.79406150 0.91103162 1.0
O O45 1 0.29028152 0.52142607 0.86208115 1.0
O O46 1 0.69282391 0.57400424 0.37994835 1.0
O O47 1 0.21857846 0.50367468 0.94941213 1.0
O O48 1 0.04429168 0.79406150 0.41103162 1.0
O O49 1 0.80313572 0.04545942 0.87950526 1.0
O O50 1 0.53994162 0.16576936 0.66925580 1.0
O O51 1 0.07421847 0.66370882 0.17192377 1.0
O O52 1 0.31424065 0.12432185 0.27849318 1.0
O O53 1 0.57421847 0.33629118 0.32807623 1.0
O O54 1 0.05334081 0.74983747 0.00028333 1.0
O O55 1 0.79916291 0.09051632 0.28783830 1.0
O O56 1 0.96005838 0.16576936 0.16925580 1.0
O O57 1 0.28475090 0.11509076 0.86326345 1.0
O O58 1 0.44205815 0.70954259 0.08073712 1.0
O O59 1 0.69686428 0.04545942 0.37950526 1.0
O O60 1 0.19686428 0.95454058 0.12049474 1.0
O O61 1 0.30717609 0.42599576 0.62005165 1.0
O O62 1 0.28369516 0.45046428 0.03601807 1.0
O O63 1 0.27994373 0.04676538 0.44998104 1.0
O O64 1 0.03994162 0.83423064 0.83074420 1.0
O O65 1 0.21524910 0.11509076 0.36326345 1.0
O O66 1 0.70083709 0.09051632 0.78783830 1.0
O O67 1 0.29916291 0.90948368 0.21216170 1.0
O O68 1 0.55334081 0.25016253 0.49971667 1.0
O O69 1 0.42578153 0.66370882 0.67192377 1.0
O O70 1 0.94205815 0.29045741 0.41926288 1.0
O O71 1 0.21720341 0.01375240 0.53634320 1.0
O O72 1 0.78475090 0.88490924 0.63673655 1.0
O O73 1 0.82531380 0.39982843 0.22514034 1.0
O O74 1 0.22005627 0.04676538 0.94998104 1.0
O O75 1 0.78369516 0.54953572 0.46398193 1.0
O O76 1 0.95570832 0.20593850 0.58896838 1.0
O O77 1 0.78279659 0.98624760 0.46365680 1.0
O O78 1 0.70971848 0.47857393 0.13791885 1.0
O O79 1 0.20971848 0.52142607 0.36208115 1.0
O O80 1 0.81454061 0.62135088 0.29215624 1.0
O O81 1 0.72005627 0.95323462 0.55001896 1.0
O O82 1 0.71720341 0.98624760 0.96365680 1.0
O O83 1 0.71630484 0.54953572 0.96398193 1.0
O O84 1 0.54429168 0.20593850 0.08896838 1.0
O O85 1 0.17468620 0.60017157 0.77485966 1.0
O O86 1 0.68545939 0.62135088 0.79215624 1.0
O O87 1 0.28279659 0.01375240 0.03634320 1.0
O O88 1 0.18545939 0.37864912 0.70784376 1.0
O O89 1 0.92578153 0.33629118 0.82807623 1.0
O O90 1 0.68575935 0.87567815 0.72150682 1.0
O O91 1 0.19282391 0.42599576 0.12005165 1.0
O O92 1 0.81424065 0.87567815 0.22150682 1.0
O O93 1 0.46005838 0.83423064 0.33074420 1.0
O O94 1 0.71857846 0.49632532 0.55058787 1.0
O O95 1 0.30313572 0.95454058 0.62049474 1.0
O O96 1 0.31454061 0.37864912 0.20784376 1.0
O O97 1 0.18575935 0.12432185 0.77849318 1.0
O O98 1 0.79028152 0.47857393 0.63791885 1.0
O O99 1 0.77994373 0.95323462 0.05001896 1.0
O O100 1 0.32531380 0.60017157 0.27485966 1.0
O O101 1 0.05794185 0.70954259 0.58073712 1.0
O O102 1 0.71524910 0.88490924 0.13673655 1.0
O O103 1 0.67468620 0.39982843 0.72514034 1.0
O O104 1 0.21630484 0.45046428 0.53601807 1.0
O O105 1 0.44665919 0.74983747 0.50028333 1.0
O O106 1 0.55794185 0.29045741 0.91926288 1.0
O O107 1 0.78142154 0.49632532 0.05058787 1.0