Nd19Ti20O60
传统材料 TRAMP-ID: mp-1173610 · 空间群: P1 (#1)
基础信息
化学式
Nd19Ti20O60
MP-ID
mp-1173610
元素数
3
位点数
99
密度
6.3293
g/cm³
体积
1,222.03
ų
晶胞参数 a
9.5785
Å
晶胞参数 b
11.1445
Å
晶胞参数 c
12.5678
Å
α 角
75.89
°
β 角
75.65
°
γ 角
73.10
°
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
-3.58967
eV/atom
能量/原子
-9.09859
eV/atom
凸包距离
0.0322
eV/atom
未修正能量
-8.6822
eV/atom
体积/原子
12.34
ų
c/a 比
1.3121
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
13.9965
μB
磁有序
FM
磁性位点数
20
磁化强度/体积
0.011450
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 · 0.606
元素家族
N/A
溶质分数
0.394
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.557
家族
O-rich Multi-Component
基质元素
O · 0.606
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-1173610
参考引用
The crystal structure and related material properties of Nd19Ti20O60 were obtained from the Materials Project database (MP-ID: mp-1173610, 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_Nd19Ti20O60
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.57851500
_cell_length_b 11.14444708
_cell_length_c 12.56776890
_cell_angle_alpha 75.89041323
_cell_angle_beta 75.64731749
_cell_angle_gamma 73.09704047
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd19Ti20O60
_chemical_formula_sum 'Nd19 Ti20 O60'
_cell_volume 1222.03174639
_cell_formula_units_Z 1
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 0.55555200 0.69321200 0.12641100 1.0
Nd Nd1 1 0.86450300 0.38364300 0.03092700 1.0
Nd Nd2 1 0.95316100 0.28976500 0.32811600 1.0
Nd Nd3 1 0.53942900 0.21031300 0.17656700 1.0
Nd Nd4 1 0.26282400 0.98575300 0.23199200 1.0
Nd Nd5 1 0.35908000 0.89759400 0.52502000 1.0
Nd Nd6 1 0.84406000 0.90596400 0.07231500 1.0
Nd Nd7 1 0.92632800 0.82355400 0.37146800 1.0
Nd Nd8 1 0.66456600 0.58747600 0.43026300 1.0
Nd Nd9 1 0.75549800 0.49412300 0.72420600 1.0
Nd Nd10 1 0.24699300 0.50227900 0.27660200 1.0
Nd Nd11 1 0.34345100 0.40656200 0.56913200 1.0
Nd Nd12 1 0.06384400 0.18540700 0.62938300 1.0
Nd Nd13 1 0.15780700 0.09376300 0.92490500 1.0
Nd Nd14 1 0.73122800 0.01874800 0.76101200 1.0
Nd Nd15 1 0.46492000 0.78645700 0.82867200 1.0
Nd Nd16 1 0.04448000 0.70620900 0.67301200 1.0
Nd Nd17 1 0.13592000 0.61435900 0.96956800 1.0
Nd Nd18 1 0.44523100 0.30493400 0.87242400 1.0
Ti Ti19 1 0.20005200 0.79873200 0.10066500 1.0
Ti Ti20 1 0.59788100 0.39663600 0.30367200 1.0
Ti Ti21 1 0.90155700 0.59844900 0.20038200 1.0
Ti Ti22 1 0.20098100 0.29970300 0.10005500 1.0
Ti Ti23 1 0.90077900 0.09836700 0.20264400 1.0
Ti Ti24 1 0.30391700 0.20132500 0.40079500 1.0
Ti Ti25 1 0.99384800 0.00388700 0.49890200 1.0
Ti Ti26 1 0.60086900 0.89967000 0.30221200 1.0
Ti Ti27 1 0.29754200 0.70060500 0.40123100 1.0
Ti Ti28 1 0.40040500 0.59913800 0.69892700 1.0
Ti Ti29 1 0.69645500 0.80659200 0.59754800 1.0
Ti Ti30 1 0.69967100 0.29601900 0.59548900 1.0
Ti Ti31 1 0.99964000 0.50133700 0.49973600 1.0
Ti Ti32 1 0.79981400 0.19922500 0.89958100 1.0
Ti Ti33 1 0.10099700 0.39960500 0.79895200 1.0
Ti Ti34 1 0.40512200 0.10025500 0.69351900 1.0
Ti Ti35 1 0.09855500 0.90065900 0.79870400 1.0
Ti Ti36 1 0.50073200 0.99966300 0.99989200 1.0
Ti Ti37 1 0.50022400 0.49917900 0.00006000 1.0
Ti Ti38 1 0.79997000 0.70077000 0.89878700 1.0
O O39 1 0.36708600 0.67719900 0.01423700 1.0
O O40 1 0.85055200 0.69503000 0.04844100 1.0
O O41 1 0.08902500 0.66055800 0.15783500 1.0
O O42 1 0.76428700 0.27692300 0.21466700 1.0
O O43 1 0.01317000 0.44204600 0.13079100 1.0
O O44 1 0.90454200 0.13969000 0.03285500 1.0
O O45 1 0.32173400 0.42819700 0.02424800 1.0
O O46 1 0.07913900 0.17246300 0.17177200 1.0
O O47 1 0.49780200 0.46265400 0.16584100 1.0
O O48 1 0.24481700 0.29380200 0.24992900 1.0
O O49 1 0.38846800 0.15747300 0.06867400 1.0
O O50 1 0.31144200 0.93818100 0.04297700 1.0
O O51 1 0.47062800 0.27946000 0.35480500 1.0
O O52 1 0.41478600 0.04406100 0.33106100 1.0
O O53 1 0.16705200 0.87759200 0.41590300 1.0
O O54 1 0.30301800 0.74006400 0.23332500 1.0
O O55 1 0.55122000 0.90498200 0.15081700 1.0
O O56 1 0.72681000 0.02290500 0.22387100 1.0
O O57 1 0.47495200 0.77252000 0.37307500 1.0
O O58 1 0.64717100 0.88143900 0.44984900 1.0
O O59 1 0.91298900 0.05830600 0.36159000 1.0
O O60 1 0.78718600 0.75616700 0.26710000 1.0
O O61 1 0.03490700 0.92130100 0.18443800 1.0
O O62 1 0.71019800 0.54002300 0.24131800 1.0
O O63 1 0.88599000 0.86393500 0.56098100 1.0
O O64 1 0.56607400 0.47627000 0.61380400 1.0
O O65 1 0.81378900 0.64190800 0.53317200 1.0
O O66 1 0.70455100 0.35385300 0.43183300 1.0
O O67 1 0.95170900 0.50455500 0.35030700 1.0
O O68 1 0.11818300 0.63213000 0.42422400 1.0
O O69 1 0.87817200 0.37286500 0.57599900 1.0
O O70 1 0.04867100 0.49483800 0.64939100 1.0
O O71 1 0.29755600 0.65989500 0.56621400 1.0
O O72 1 0.18393000 0.35952600 0.46939400 1.0
O O73 1 0.43117700 0.52507300 0.38654800 1.0
O O74 1 0.11408500 0.13830200 0.44103300 1.0
O O75 1 0.28681200 0.46316300 0.75696300 1.0
O O76 1 0.21569100 0.24263100 0.73183500 1.0
O O77 1 0.96836800 0.07806000 0.81561800 1.0
O O78 1 0.10533900 0.93843700 0.63220000 1.0
O O79 1 0.33622100 0.10757400 0.55516200 1.0
O O80 1 0.52494600 0.22525600 0.63428300 1.0
O O81 1 0.27800700 0.97109900 0.77672800 1.0
O O82 1 0.69730200 0.26127500 0.76599800 1.0
O O83 1 0.44654900 0.09440400 0.84975800 1.0
O O84 1 0.84786900 0.12639700 0.59001500 1.0
O O85 1 0.57855500 0.94731000 0.67958200 1.0
O O86 1 0.51249400 0.73553200 0.64201800 1.0
O O87 1 0.68797100 0.06176100 0.95470700 1.0
O O88 1 0.61270300 0.84057900 0.93373400 1.0
O O89 1 0.50352700 0.53883700 0.83295200 1.0
O O90 1 0.75208700 0.70337300 0.74996700 1.0
O O91 1 0.91959600 0.83032200 0.82308000 1.0
O O92 1 0.68023000 0.57030200 0.97569900 1.0
O O93 1 0.09633300 0.85849200 0.96661000 1.0
O O94 1 0.98777900 0.55810700 0.86791200 1.0
O O95 1 0.23358100 0.72163900 0.78594000 1.0
O O96 1 0.91183300 0.33892900 0.84201300 1.0
O O97 1 0.15266300 0.30536600 0.94939800 1.0
O O98 1 0.63356900 0.32025600 0.98710300 1.0