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HEAS Data Platform · 材料科学计算数据库

NpCd

传统材料 TRA

MP-ID: mp-1186147 · 空间群: P-6m2 (#187)

基础信息

化学式
NpCd
MP-ID
mp-1186147
元素数
2
位点数
2
密度
14.1297
g/cm³
体积
41.06
ų
晶胞参数 a
2.8464
Å
晶胞参数 b
2.8500
Å
晶胞参数 c
5.8322
Å
α 角
89.96
°
β 角
90.04
°
γ 角
119.78
°
空间群
P-6m2
点群
-6m2
晶体系统
Hexagonal
布拉维格子
Hexagonal P
稳定性
否
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
15.19 5.8322 55.3 (0,0,0,1)
30.66 2.9161 100.0 (0,0,0,2)
36.32 2.4736 21.4 (0,1,-1,0)
36.37 2.4705 21.3 (1,0,-1,0)
36.47 2.4639 21.2 (1,-1,0,0)
39.57 2.2775 39.4 (0,1,-1,1)
39.58 2.2770 39.4 (0,1,-1,-1)
39.61 2.2751 39.3 (1,0,-1,-1)
39.63 2.2745 39.2 (1,0,-1,1)
39.70 2.2703 39.0 (1,-1,0,-1)
39.72 2.2691 39.0 (1,-1,0,1)
46.73 1.9441 3.8 (0,0,0,3)
48.24 1.8867 9.8 (0,1,-1,2)
48.25 1.8860 9.8 (0,1,-1,-2)
48.27 1.8853 9.8 (1,0,-1,-2)
48.29 1.8846 9.8 (1,0,-1,2)
48.34 1.8827 9.7 (1,-1,0,-2)
48.38 1.8814 9.7 (1,-1,0,2)
60.57 1.5288 11.4 (0,1,-1,3)
60.59 1.5282 11.4 (0,1,-1,-3)
60.60 1.5280 11.4 (1,0,-1,-3)
60.62 1.5275 11.4 (1,0,-1,3)
60.66 1.5268 11.3 (1,-1,0,-3)
60.70 1.5257 11.3 (1,-1,0,3)
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能量属性

形成能/原子
0.22431
eV/atom
能量/原子
-51.34029
eV/atom
凸包距离
0.2243
eV/atom
未修正能量
-6.7110
eV/atom
体积/原子
20.53
ų
c/a 比
2.0490

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
3.0881
μB
磁有序
FM
磁性位点数
1
磁化强度/体积
0.075200
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
Np · 0.500
元素家族
N/A
溶质分数
0.500
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
0.395
家族
Binary Alloy
基质元素
Np · 0.500

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-1186147
参考引用

The crystal structure and related material properties of NpCd were obtained from the Materials Project database (MP-ID: mp-1186147, 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_NpCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84640154
_cell_length_b   2.85002129
_cell_length_c   5.83215534
_cell_angle_alpha   89.96402109
_cell_angle_beta   90.03746736
_cell_angle_gamma   119.78210365
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NpCd
_chemical_formula_sum   'Np1 Cd1'
_cell_volume   41.06324349
_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
  Np  Np0  1  0.33333400  0.66669500  0.25000000  1.0
  Cd  Cd1  1  0.66666500  0.33330300  0.75000100  1.0
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