Sc2Cu3H36(NF)12
高熵材料 HEAMP-ID: mp-699474 · 空间群: P-1 (#2)
基础信息
化学式
Sc2Cu3H36(NF)12
MP-ID
mp-699474
元素数
5
位点数
65
密度
1.5691
g/cm³
体积
754.44
ų
晶胞参数 a
8.8270
Å
晶胞参数 b
9.0683
Å
晶胞参数 c
9.6295
Å
α 角
89.06
°
β 角
95.26
°
γ 角
100.60
°
空间群
P-1
点群
-1
晶体系统
Triclinic
布拉维格子
Triclinic P
稳定性
否
堆积分数
0.5240
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）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 9.22 | 9.5889 | 29.2 | (0,0,1) |
| 9.92 | 8.9135 | 1.9 | (0,1,0) |
| 10.24 | 8.6409 | 19.6 | (1,0,0) |
| 12.90 | 6.8648 | 17.5 | (1,-1,0) |
| 13.56 | 6.5303 | 6.0 | (0,1,-1) |
| 13.57 | 6.5267 | 20.9 | (0,1,1) |
| 15.33 | 5.7803 | 20.5 | (1,-1,-1) |
| 15.54 | 5.7036 | 5.4 | (1,1,0) |
| 16.41 | 5.4025 | 36.8 | (1,-1,1) |
| 17.61 | 5.0364 | 92.3 | (1,1,-1) |
| 18.51 | 4.7944 | 100.0 | (0,0,2) |
| 18.57 | 4.7778 | 21.4 | (1,1,1) |
| 19.92 | 4.4567 | 91.0 | (0,2,0) |
| 20.36 | 4.3627 | 2.7 | (1,0,-2) |
| 20.56 | 4.3204 | 36.5 | (2,0,0) |
| 20.68 | 4.2946 | 16.1 | (1,-2,0) |
| 21.04 | 4.2233 | 3.2 | (0,1,-2) |
| 21.05 | 4.2214 | 3.0 | (0,1,2) |
| 21.79 | 4.0794 | 1.3 | (2,0,-1) |
| 21.99 | 4.0424 | 2.4 | (0,2,-1) |
| 22.00 | 4.0407 | 6.5 | (0,2,1) |
| 23.06 | 3.8562 | 4.0 | (1,-2,1) |
| 23.51 | 3.7834 | 7.6 | (1,1,-2) |
| 24.09 | 3.6946 | 2.3 | (1,2,0) |
能量属性
形成能/原子
-0.63181
eV/atom
能量/原子
-4.78908
eV/atom
凸包距离
0.5567
eV/atom
未修正能量
-4.7038
eV/atom
体积/原子
11.61
ų
c/a 比
-
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
0.9703
μB
磁有序
FiM
磁性位点数
4
磁化强度/体积
0.001290
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
H · 0.554
元素家族
Alkali-AlkEarth
溶质分数
0.446
间隙分数
0.185
高熵合金特征
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.2001
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.9779
J/mol·K
Ω 参数
0.3469
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
70.101%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.7375
越小混合越稳定
价电子浓度 VEC
3.000
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-4.251
kJ/mol 且负值为放热混合
熵归一化
0.7457
固溶体倾向
0
相趋势
IM
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-699474
参考引用
The crystal structure and related material properties of Sc2Cu3H36(NF)12 were obtained from the Materials Project database (MP-ID: mp-699474, 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.}
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原始 CIF 数据
# generated using pymatgen
data_Sc2Cu3H36(NF)12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.82700100
_cell_length_b 9.06831413
_cell_length_c 9.62945737
_cell_angle_alpha 89.06361206
_cell_angle_beta 95.26257814
_cell_angle_gamma 100.60358917
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Cu3H36(NF)12
_chemical_formula_sum 'Sc2 Cu3 H36 N12 F12'
_cell_volume 754.44371116
_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
Sc Sc0 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc1 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu4 1 0.00000000 0.00000000 0.50000000 1.0
H H5 1 0.08944900 0.88013900 0.02549200 1.0
H H6 1 0.91055100 0.11986100 0.97450800 1.0
H H7 1 0.91475000 0.66049100 0.26295000 1.0
H H8 1 0.08525000 0.33950900 0.73705000 1.0
H H9 1 0.88452500 0.87389400 0.03852500 1.0
H H10 1 0.11547500 0.12610600 0.96147500 1.0
H H11 1 0.32684800 0.69189200 0.88461800 1.0
H H12 1 0.67315200 0.30810800 0.11538200 1.0
H H13 1 0.18301800 0.53315500 0.27296600 1.0
H H14 1 0.81698200 0.46684500 0.72703400 1.0
H H15 1 0.10402300 0.44718400 0.90063900 1.0
H H16 1 0.89597700 0.55281600 0.09936100 1.0
H H17 1 0.30772000 0.14414300 0.66706100 1.0
H H18 1 0.69228000 0.85585700 0.33293900 1.0
H H19 1 0.51834700 0.23250200 0.45048200 1.0
H H20 1 0.48165300 0.76749800 0.54951800 1.0
H H21 1 0.26202800 0.47348100 0.42695400 1.0
H H22 1 0.73797200 0.52651900 0.57304600 1.0
H H23 1 0.57682600 0.59241800 0.82518400 1.0
H H24 1 0.42317400 0.40758200 0.17481600 1.0
H H25 1 0.56558900 0.56516300 0.75093000 1.0
H H26 1 0.43441100 0.43483700 0.24907000 1.0
H H27 1 0.33243500 0.63530700 0.83051000 1.0
H H28 1 0.66756500 0.36469300 0.16949000 1.0
H H29 1 0.23488400 0.76278000 0.47319400 1.0
H H30 1 0.76511600 0.23722000 0.52680600 1.0
H H31 1 0.41063300 0.01233200 0.63940900 1.0
H H32 1 0.58936700 0.98766800 0.36059100 1.0
H H33 1 0.26492500 0.99507300 0.43660300 1.0
H H34 1 0.73507500 0.00492700 0.56339700 1.0
H H35 1 0.96985000 0.83061200 0.68824100 1.0
H H36 1 0.03015000 0.16938800 0.31175900 1.0
H H37 1 0.00626500 0.84810800 0.76123200 1.0
H H38 1 0.99373500 0.15189200 0.23876800 1.0
H H39 1 0.62159600 0.85755600 0.84227500 1.0
H H40 1 0.37840400 0.14244400 0.15772500 1.0
N N41 1 0.99261000 0.92956200 0.01980900 1.0
N N42 1 0.00739000 0.07043800 0.98019100 1.0
N N43 1 0.29564700 0.69479700 0.41993700 1.0
N N44 1 0.70435300 0.30520300 0.58006300 1.0
N N45 1 0.56845600 0.32575800 0.50677200 1.0
N N46 1 0.43154400 0.67424200 0.49322800 1.0
N N47 1 0.79807400 0.44736200 0.61846100 1.0
N N48 1 0.20192600 0.55263800 0.38153900 1.0
N N49 1 0.20367000 0.98717900 0.52287600 1.0
N N50 1 0.79633000 0.01282100 0.47712400 1.0
N N51 1 0.30148400 0.03283500 0.64527400 1.0
N N52 1 0.69851600 0.96716500 0.35472600 1.0
F F53 1 0.86930600 0.55539300 0.86291600 1.0
F F54 1 0.13069400 0.44460700 0.13708400 1.0
F F55 1 0.15059500 0.49298500 0.65670900 1.0
F F56 1 0.84940500 0.50701500 0.34329100 1.0
F F57 1 0.96611200 0.76415300 0.28053400 1.0
F F58 1 0.03388800 0.23584700 0.71946600 1.0
F F59 1 0.61891400 0.83174800 0.98916900 1.0
F F60 1 0.38108600 0.16825200 0.01083100 1.0
F F61 1 0.29965100 0.87128700 0.01601500 1.0
F F62 1 0.70034900 0.12871300 0.98398500 1.0
F F63 1 0.59485100 0.90662800 0.75109600 1.0
F F64 1 0.40514900 0.09337200 0.24890400 1.0
