Nd5Ti5O17
传统材料 TRAMP-ID: mp-1210776 · 空间群: P2_1/c (#14)
基础信息
化学式
Nd5Ti5O17
MP-ID
mp-1210776
元素数
3
位点数
108
密度
6.0371
g/cm³
体积
1,356.07
ų
晶胞参数 a
5.4950
Å
晶胞参数 b
7.7838
Å
晶胞参数 c
31.9463
Å
α 角
82.95
°
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
No
堆积分数
-
能量属性
形成能/原子
-3.70522
eV/atom
能量/原子
-9.16572
eV/atom
凸包距离
0.0032
eV/atom
未修正能量
-8.7332
eV/atom
体积/原子
12.56
ų
c/a 比
5.8137
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
2.4447
μB
磁有序
FM
磁性位点数
2
磁化强度/体积
0.001800
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
0.594
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-1210776
参考引用
The crystal structure and related material properties of Nd5Ti5O17 were obtained from the Materials Project database (MP-ID: mp-1210776, 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_Nd5Ti5O17
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49498900
_cell_length_b 7.78378400
_cell_length_c 31.94629260
_cell_angle_alpha 82.94868224
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd5Ti5O17
_chemical_formula_sum 'Nd20 Ti20 O68'
_cell_volume 1356.06604077
_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
Nd Nd0 1 0.49529900 0.79068500 0.41675500 1.0
Nd Nd1 1 0.50470100 0.20931500 0.58324500 1.0
Nd Nd2 1 0.99529900 0.20931500 0.08324500 1.0
Nd Nd3 1 0.00470100 0.79068500 0.91675500 1.0
Nd Nd4 1 0.49671200 0.70008000 0.59735200 1.0
Nd Nd5 1 0.50328800 0.29992000 0.40264800 1.0
Nd Nd6 1 0.99671200 0.29992000 0.90264800 1.0
Nd Nd7 1 0.00328800 0.70008000 0.09735200 1.0
Nd Nd8 1 0.49205600 0.74572000 0.00745100 1.0
Nd Nd9 1 0.50794400 0.25428000 0.99254900 1.0
Nd Nd10 1 0.99205600 0.25428000 0.49254900 1.0
Nd Nd11 1 0.00794400 0.74572000 0.50745100 1.0
Nd Nd12 1 0.46683500 0.64266400 0.20289900 1.0
Nd Nd13 1 0.53316500 0.35733600 0.79710100 1.0
Nd Nd14 1 0.96683500 0.35733600 0.29710100 1.0
Nd Nd15 1 0.03316500 0.64266400 0.70289900 1.0
Nd Nd16 1 0.89769900 0.85837300 0.27918100 1.0
Nd Nd17 1 0.10230100 0.14162700 0.72081900 1.0
Nd Nd18 1 0.39769900 0.14162700 0.22081900 1.0
Nd Nd19 1 0.60230100 0.85837300 0.77918100 1.0
Ti Ti20 1 0.48876700 0.95252700 0.09298600 1.0
Ti Ti21 1 0.51123300 0.04747300 0.90701400 1.0
Ti Ti22 1 0.98876700 0.04747300 0.40701400 1.0
Ti Ti23 1 0.01123300 0.95252700 0.59298600 1.0
Ti Ti24 1 0.99043100 0.54534800 0.40611000 1.0
Ti Ti25 1 0.00956900 0.45465200 0.59389000 1.0
Ti Ti26 1 0.49043100 0.45465200 0.09389000 1.0
Ti Ti27 1 0.50956900 0.54534800 0.90611000 1.0
Ti Ti28 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti29 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti30 1 0.95787100 0.40521500 0.17843400 1.0
Ti Ti31 1 0.04212900 0.59478500 0.82156600 1.0
Ti Ti32 1 0.45787100 0.59478500 0.32156600 1.0
Ti Ti33 1 0.54212900 0.40521500 0.67843400 1.0
Ti Ti34 1 0.96650800 0.92029200 0.17619100 1.0
Ti Ti35 1 0.03349200 0.07970800 0.82380900 1.0
Ti Ti36 1 0.46650800 0.07970800 0.32380900 1.0
Ti Ti37 1 0.53349200 0.92029200 0.67619100 1.0
Ti Ti38 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti39 1 0.50000000 0.00000000 0.50000000 1.0
O O40 1 0.21094000 0.97661200 0.46509200 1.0
O O41 1 0.78906000 0.02338800 0.53490800 1.0
O O42 1 0.71094000 0.02338800 0.03490800 1.0
O O43 1 0.28906000 0.97661200 0.96509200 1.0
O O44 1 0.90015200 0.66286100 0.17160200 1.0
O O45 1 0.09984800 0.33713900 0.82839800 1.0
O O46 1 0.40015200 0.33713900 0.32839800 1.0
O O47 1 0.59984800 0.66286100 0.67160200 1.0
O O48 1 0.29452200 0.86981600 0.13785900 1.0
O O49 1 0.70547800 0.13018400 0.86214100 1.0
O O50 1 0.79452200 0.13018400 0.36214100 1.0
O O51 1 0.20547800 0.86981600 0.63785900 1.0
O O52 1 0.92240500 0.75183900 0.99637500 1.0
O O53 1 0.07759500 0.24816100 0.00362500 1.0
O O54 1 0.42240500 0.24816100 0.50362500 1.0
O O55 1 0.57759500 0.75183900 0.49637500 1.0
O O56 1 0.66893000 0.59591800 0.27375500 1.0
O O57 1 0.33107000 0.40408200 0.72624500 1.0
O O58 1 0.16893000 0.40408200 0.22624500 1.0
O O59 1 0.83107000 0.59591800 0.77375500 1.0
O O60 1 0.80054900 0.50612100 0.36096400 1.0
O O61 1 0.19945100 0.49387900 0.63903600 1.0
O O62 1 0.30054900 0.49387900 0.13903600 1.0
O O63 1 0.69945100 0.50612100 0.86096400 1.0
O O64 1 0.93484300 0.79461200 0.40971700 1.0
O O65 1 0.06515700 0.20538800 0.59028300 1.0
O O66 1 0.43484300 0.20538800 0.09028300 1.0
O O67 1 0.56515700 0.79461200 0.90971700 1.0
O O68 1 0.69763800 0.91814900 0.21138100 1.0
O O69 1 0.30236200 0.08185100 0.78861900 1.0
O O70 1 0.19763800 0.08185100 0.28861900 1.0
O O71 1 0.80236200 0.91814900 0.71138100 1.0
O O72 1 0.18546200 0.86907200 0.22087200 1.0
O O73 1 0.81453800 0.13092800 0.77912800 1.0
O O74 1 0.68546200 0.13092800 0.27912800 1.0
O O75 1 0.31453800 0.86907200 0.72087200 1.0
O O76 1 0.56003300 0.83422400 0.33064700 1.0
O O77 1 0.43996700 0.16577600 0.66935300 1.0
O O78 1 0.06003300 0.16577600 0.16935300 1.0
O O79 1 0.93996700 0.83422400 0.83064700 1.0
O O80 1 0.81378800 0.41918500 0.11877600 1.0
O O81 1 0.18621200 0.58081500 0.88122400 1.0
O O82 1 0.31378800 0.58081500 0.38122400 1.0
O O83 1 0.68621200 0.41918500 0.61877600 1.0
O O84 1 0.81024400 0.96273200 0.11923500 1.0
O O85 1 0.18975600 0.03726800 0.88076500 1.0
O O86 1 0.31024400 0.03726800 0.38076500 1.0
O O87 1 0.68975600 0.96273200 0.61923500 1.0
O O88 1 0.71248800 0.48802700 0.44809800 1.0
O O89 1 0.28751200 0.51197300 0.55190200 1.0
O O90 1 0.21248800 0.51197300 0.05190200 1.0
O O91 1 0.78751200 0.48802700 0.94809800 1.0
O O92 1 0.71131700 0.44225400 0.03470900 1.0
O O93 1 0.28868300 0.55774600 0.96529100 1.0
O O94 1 0.21131700 0.55774600 0.46529100 1.0
O O95 1 0.78868300 0.44225400 0.53470900 1.0
O O96 1 0.21271800 0.93604600 0.05147400 1.0
O O97 1 0.78728200 0.06395400 0.94852600 1.0
O O98 1 0.71271800 0.06395400 0.44852600 1.0
O O99 1 0.28728200 0.93604600 0.55147400 1.0
O O100 1 0.67455200 0.36800600 0.20462300 1.0
O O101 1 0.32544800 0.63199400 0.79537700 1.0
O O102 1 0.17455200 0.63199400 0.29537700 1.0
O O103 1 0.82544800 0.36800600 0.70462300 1.0
O O104 1 0.57936800 0.70981200 0.08049500 1.0
O O105 1 0.42063200 0.29018800 0.91950500 1.0
O O106 1 0.07936800 0.29018800 0.41950500 1.0
O O107 1 0.92063200 0.70981200 0.58049500 1.0