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Nd5Sb3

传统材料 TRA

MP-ID: mp-1188779 · 空间群: P6_3/mcm (#193)

基础信息

化学式
Nd5Sb3
MP-ID
mp-1188779
元素数
2
位点数
16
密度
7.3011
g/cm³
体积
494.22
ų
晶胞参数 a
6.5356
Å
晶胞参数 b
9.3446
Å
晶胞参数 c
9.3444
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P6_3/mcm
点群
6/mmm
晶体系统
Hexagonal
布拉维格子
Hexagonal P
稳定性
是
堆积分数
0.7400

X 射线衍射

衍射图谱
横轴为 2θ (°),纵轴为相对强度,CuKa , λ=1.5406 Å
衍射峰(Top 24)
2θd (Å)Ihkl
10.93 8.0927 11.4 (0,1,-1,-1)
10.93 8.0925 11.4 (0,1,-1,0)
10.93 8.0923 11.4 (0,0,0,1)
21.97 4.0464 10.9 (0,2,-2,-2)
21.97 4.0462 10.9 (0,2,-2,0)
21.97 4.0462 10.9 (0,0,0,2)
27.29 3.2678 89.4 (2,0,-2,0)
29.20 3.0588 25.3 (0,3,-3,-2)
29.20 3.0587 25.3 (0,3,-3,-1)
29.20 3.0587 25.4 (0,2,-2,-3)
29.20 3.0586 25.4 (0,1,-1,-3)
29.20 3.0586 25.4 (0,2,-2,1)
29.20 3.0586 25.4 (0,1,-1,2)
29.48 3.0301 14.5 (2,-1,-1,1)
29.48 3.0301 14.5 (2,1,-3,-1)
29.48 3.0301 29.0 (2,1,-3,0)
29.48 3.0301 14.5 (2,0,-2,1)
29.48 3.0301 14.5 (2,0,-2,-1)
32.31 2.7704 40.9 (1,-3,2,2)
32.31 2.7704 40.9 (1,3,-4,-2)
32.31 2.7703 40.9 (1,-3,2,1)
32.31 2.7703 40.9 (1,3,-4,-1)
32.31 2.7703 40.9 (1,-2,1,3)
32.32 2.7703 40.9 (1,2,-3,-3)
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能量属性

形成能/原子
-1.13184
eV/atom
能量/原子
-29.15797
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-29.1580
eV/atom
体积/原子
30.89
ų
c/a 比
1.4298

电子属性

金属性
金属
带隙
0
eV
直接带隙
否
导带底 CBM
N/A
eV

磁性属性

磁性
是
总磁矩
1.5725
μB
磁有序
FiM
磁性位点数
10
磁化强度/体积
0.003180
μB/ų

弹性属性

弹性数据暂不开放

特征分析

组成概览

元素组成(原子分数)
组成信息
主元 / 基质元素
Nd · 0.625
元素家族
N/A
溶质分数
0.375
间隙分数
0.000

传统材料特征

ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.679
家族
Binary Alloy
基质元素
Nd · 0.625

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-1188779
参考引用

The crystal structure and related material properties of Nd5Sb3 were obtained from the Materials Project database (MP-ID: mp-1188779, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# generated using pymatgen
data_Nd5Sb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53555470
_cell_length_b   9.34463707
_cell_length_c   9.34441266
_cell_angle_alpha   120.00251903
_cell_angle_beta   89.99951298
_cell_angle_gamma   90.00022855
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd5Sb3
_chemical_formula_sum   'Nd10 Sb6'
_cell_volume   494.21566730
_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  0.50000089  0.33333774  0.66667268  1.0
  Nd  Nd1  1  0.50000377  0.66665675  0.33332246  1.0
  Nd  Nd2  1  -0.00000346  0.66665908  0.33332262  1.0
  Nd  Nd3  1  0.00000094  0.33334015  0.66667280  1.0
  Nd  Nd4  1  0.74998841  0.25101120  -0.00000455  1.0
  Nd  Nd5  1  0.74998978  0.74903651  0.74902290  1.0
  Nd  Nd6  1  0.74998840  0.00002185  0.25096725  1.0
  Nd  Nd7  1  0.25001247  0.74898582  -0.00000088  1.0
  Nd  Nd8  1  0.25001213  0.25094718  0.25097940  1.0
  Nd  Nd9  1  0.25001245  0.99999007  0.74903467  1.0
  Sb  Sb10  1  0.74997962  0.61462601  0.00005967  1.0
  Sb  Sb11  1  0.74998684  0.38554441  0.38545678  1.0
  Sb  Sb12  1  0.74998621  -0.00006828  0.61448363  1.0
  Sb  Sb13  1  0.24999794  0.38545329  0.00007934  1.0
  Sb  Sb14  1  0.25002188  0.61453964  0.61446671  1.0
  Sb  Sb15  1  0.25002273  -0.00008343  0.38546353  1.0
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