Nd9Ti10O30
传统材料 TRAMP-ID: mp-532477 · 空间群: P1 (#1)
基础信息
化学式
Nd9Ti10O30
MP-ID
mp-532477
元素数
3
位点数
98
密度
6.1773
g/cm³
体积
1,213.34
ų
晶胞参数 a
7.8729
Å
晶胞参数 b
9.5820
Å
晶胞参数 c
17.5773
Å
α 角
89.71
°
β 角
91.09
°
γ 角
113.76
°
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
-3.61208
eV/atom
能量/原子
-9.12855
eV/atom
凸包距离
0.0230
eV/atom
未修正能量
-8.7079
eV/atom
体积/原子
12.38
ų
c/a 比
2.2326
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
11.1035
μB
磁有序
FM
磁性位点数
20
磁化强度/体积
0.009150
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 · 0.612
元素家族
N/A
溶质分数
0.388
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.568
家族
O-rich Multi-Component
基质元素
O · 0.612
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-532477
参考引用
The crystal structure and related material properties of Nd9Ti10O30 were obtained from the Materials Project database (MP-ID: mp-532477, 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_Nd9Ti10O30
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87284700
_cell_length_b 9.58195470
_cell_length_c 17.57725878
_cell_angle_alpha 89.71492798
_cell_angle_beta 91.08601219
_cell_angle_gamma 113.76294514
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd9Ti10O30
_chemical_formula_sum 'Nd18 Ti20 O60'
_cell_volume 1213.34117309
_cell_formula_units_Z 2
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 0.67127100 0.38198300 0.86589400 1.0
Nd Nd1 1 0.43619900 0.81144200 0.94510800 1.0
Nd Nd2 1 0.16747200 0.39177500 0.85712900 1.0
Nd Nd3 1 0.27348500 0.58435000 0.65855100 1.0
Nd Nd4 1 0.92589200 0.81038000 0.93894900 1.0
Nd Nd5 1 0.03246300 0.01193000 0.73973400 1.0
Nd Nd6 1 0.76906500 0.59088500 0.65642900 1.0
Nd Nd7 1 0.87702100 0.79110000 0.46345400 1.0
Nd Nd8 1 0.51891700 0.01398500 0.73889300 1.0
Nd Nd9 1 0.63846700 0.20806900 0.54143600 1.0
Nd Nd10 1 0.37133400 0.79345300 0.45788600 1.0
Nd Nd11 1 0.47529700 0.99320300 0.26021400 1.0
Nd Nd12 1 0.23027900 0.40203800 0.34461300 1.0
Nd Nd13 1 0.97046800 0.99599600 0.25579200 1.0
Nd Nd14 1 0.07552600 0.18860200 0.06154200 1.0
Nd Nd15 1 0.72040200 0.40991700 0.34035900 1.0
Nd Nd16 1 0.83337900 0.60663900 0.14032500 1.0
Nd Nd17 1 0.32518200 0.61018300 0.13875000 1.0
Ti Ti18 1 0.79580700 0.09975300 0.90058000 1.0
Ti Ti19 1 0.99467800 0.49746000 0.00012000 1.0
Ti Ti20 1 0.30454500 0.09904800 0.90373500 1.0
Ti Ti21 1 0.50186100 0.49507600 0.00219500 1.0
Ti Ti22 1 0.39782700 0.29725700 0.69705700 1.0
Ti Ti23 1 0.59978700 0.69916600 0.79966600 1.0
Ti Ti24 1 0.90107600 0.30064900 0.69737500 1.0
Ti Ti25 1 0.10012700 0.69935100 0.79954100 1.0
Ti Ti26 1 0.00521100 0.49649100 0.50124800 1.0
Ti Ti27 1 0.20298600 0.90786900 0.59904100 1.0
Ti Ti28 1 0.49184800 0.49279600 0.50111600 1.0
Ti Ti29 1 0.70202200 0.90267700 0.59879200 1.0
Ti Ti30 1 0.80713400 0.10000300 0.40269400 1.0
Ti Ti31 1 0.59972700 0.70005500 0.30037800 1.0
Ti Ti32 1 0.09926200 0.69981400 0.29993700 1.0
Ti Ti33 1 0.29683900 0.10194700 0.40323900 1.0
Ti Ti34 1 0.20814100 0.90684400 0.09899500 1.0
Ti Ti35 1 0.40360600 0.29807500 0.19693700 1.0
Ti Ti36 1 0.89345100 0.29687500 0.19843800 1.0
Ti Ti37 1 0.69921600 0.90645800 0.10078400 1.0
O O38 1 0.55616800 0.11226000 0.91734900 1.0
O O39 1 0.37424300 0.31932600 0.93106900 1.0
O O40 1 0.77250000 0.96336100 0.99132700 1.0
O O41 1 0.60442200 0.63644500 0.90918700 1.0
O O42 1 0.27548400 0.55379700 0.99029500 1.0
O O43 1 0.95037500 0.28909100 0.96012200 1.0
O O44 1 0.65515700 0.91100800 0.83600700 1.0
O O45 1 0.16063600 0.31825200 0.72443600 1.0
O O46 1 0.32505300 0.64676300 0.80607100 1.0
O O47 1 0.82979400 0.23780000 0.80803700 1.0
O O48 1 0.99147200 0.56467600 0.88982100 1.0
O O49 1 0.22137200 0.87774300 0.87008000 1.0
O O50 1 0.98109000 0.52033400 0.73034800 1.0
O O51 1 0.20871900 0.83169400 0.70859800 1.0
O O52 1 0.37219400 0.16780200 0.79304500 1.0
O O53 1 0.87659100 0.75341300 0.79149700 1.0
O O54 1 0.03888900 0.07995400 0.87193000 1.0
O O55 1 0.54990600 0.48603400 0.76411200 1.0
O O56 1 0.27034000 0.10767500 0.64305000 1.0
O O57 1 0.76169000 0.52145100 0.52366000 1.0
O O58 1 0.92612000 0.84933400 0.60849900 1.0
O O59 1 0.44359000 0.44337800 0.61098800 1.0
O O60 1 0.59042500 0.76180600 0.69020500 1.0
O O61 1 0.81164200 0.07795600 0.67170600 1.0
O O62 1 0.57957700 0.71725100 0.53123000 1.0
O O63 1 0.78838400 0.02280000 0.50612200 1.0
O O64 1 0.96555600 0.37666700 0.59363300 1.0
O O65 1 0.47532800 0.95005300 0.59271900 1.0
O O66 1 0.64082900 0.28116100 0.67543700 1.0
O O67 1 0.14679600 0.69008400 0.56250900 1.0
O O68 1 0.86080400 0.31318500 0.43709600 1.0
O O69 1 0.36135700 0.72149600 0.32499400 1.0
O O70 1 0.52618600 0.05018400 0.40553200 1.0
O O71 1 0.02446700 0.63808200 0.40880200 1.0
O O72 1 0.19942900 0.95689000 0.48851200 1.0
O O73 1 0.43585500 0.28504000 0.46451100 1.0
O O74 1 0.18122500 0.92083400 0.32816400 1.0
O O75 1 0.40859000 0.23356400 0.30827500 1.0
O O76 1 0.57564800 0.56773300 0.39228800 1.0
O O77 1 0.07198000 0.14349700 0.38333400 1.0
O O78 1 0.25020200 0.50102500 0.47224200 1.0
O O79 1 0.74738200 0.88675300 0.36162200 1.0
O O80 1 0.45072900 0.51159100 0.24024600 1.0
O O81 1 0.12699700 0.25315400 0.21033300 1.0
O O82 1 0.95609700 0.90999900 0.12497200 1.0
O O83 1 0.78792100 0.16486300 0.29204000 1.0
O O84 1 0.62388500 0.83379000 0.20915000 1.0
O O85 1 0.02049000 0.47793200 0.27363900 1.0
O O86 1 0.79136200 0.11452000 0.13656300 1.0
O O87 1 0.00672800 0.43524400 0.10953200 1.0
O O88 1 0.17005500 0.76234000 0.19125900 1.0
O O89 1 0.67729600 0.35885100 0.19960300 1.0
O O90 1 0.83857000 0.68062000 0.27418000 1.0
O O91 1 0.32633900 0.08518000 0.16510400 1.0
O O92 1 0.05976600 0.71266100 0.03700800 1.0
O O93 1 0.73190500 0.46568300 0.00512800 1.0
O O94 1 0.37889000 0.37824800 0.09421500 1.0
O O95 1 0.20018800 0.02225700 0.00519600 1.0
O O96 1 0.61927400 0.67992100 0.07151000 1.0
O O97 1 0.43389200 0.86933900 0.07750000 1.0