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BaV8O16

高熵材料 HEA 传统材料 TRA

MP-ID: mp-756819 · 空间群: P1 (#1)

基础信息

化学式
BaV8O16
MP-ID
mp-756819
元素数
3
位点数
25
密度
4.3692
g/cm³
体积
304.37
ų
晶胞参数 a
5.7802
Å
晶胞参数 b
7.3974
Å
晶胞参数 c
7.4006
Å
α 角
87.81
°
β 角
78.73
°
γ 角
78.75
°
空间群
P1
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)
2θd (Å)Ihkl
12.19 7.2579 6.6 (0,0,1)
12.20 7.2551 6.6 (0,1,0)
15.93 5.5638 36.8 (1,0,0)
17.28 5.1314 16.3 (0,1,1)
17.28 5.1309 16.3 (0,1,-1)
18.13 4.8919 26.2 (1,0,1)
18.14 4.8904 26.9 (1,1,0)
20.11 4.4154 20.5 (1,1,1)
21.91 4.0559 19.2 (1,0,-1)
21.91 4.0558 17.6 (1,-1,0)
23.59 3.7722 16.0 (1,-1,1)
23.59 3.7715 14.9 (1,1,-1)
24.53 3.6289 23.5 (0,0,2)
24.54 3.6276 23.4 (0,2,0)
26.63 3.3475 11.8 (1,0,2)
26.63 3.3469 11.5 (1,-1,-1)
26.64 3.3460 11.7 (1,2,0)
27.48 3.2457 100.0 (0,1,2)
27.48 3.2455 38.3 (0,1,-2)
27.49 3.2450 38.3 (0,2,1)
27.49 3.2447 100.0 (0,2,-1)
28.04 3.1824 9.6 (1,1,2)
28.05 3.1815 11.0 (1,2,1)
30.68 2.9144 8.3 (1,-1,2)
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能量属性

形成能/原子
-2.57951
eV/atom
能量/原子
-8.72981
eV/atom
凸包距离
0.0346
eV/atom
未修正能量
-7.7461
eV/atom
体积/原子
12.17
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
10.0000
μB
磁有序
FM
磁性位点数
8
磁化强度/体积
0.032850
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
O · 0.640
元素家族
Metalloid-Nonmetal
溶质分数
0.360
间隙分数
0.000

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
0.7790
高熵判据(>1.0 视为高熵)
混合熵 ΔS
6.4766
J/mol·K
Ω 参数
0.0000
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
47.471%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.9189
越小混合越稳定
价电子浓度 VEC
4.240
价电子浓度,影响相稳定性
混合焓 ΔH_mix
0.000
kJ/mol 且负值为放热混合
熵归一化
0.7091
固溶体倾向
0
相趋势
IM

传统材料特征

ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.614
家族
O-rich Multi-Component
基质元素
O · 0.640

关联任务

关联的计算任务 ID(3 个)

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-756819
参考引用

The crystal structure and related material properties of BaV8O16 were obtained from the Materials Project database (MP-ID: mp-756819, 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_BaV8O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78019300
_cell_length_b   7.39737300
_cell_length_c   7.40060922
_cell_angle_alpha   87.80878410
_cell_angle_beta   78.72888541
_cell_angle_gamma   78.74644531
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaV8O16
_chemical_formula_sum   'Ba1 V8 O16'
_cell_volume   304.36729201
_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
  Ba  Ba0  1  0.21231800  0.00008100  0.00055500  1.0
  V  V1  1  0.08128500  0.18513200  0.48172500  1.0
  V  V2  1  0.58395200  0.18195300  0.47431000  1.0
  V  V3  1  0.32287700  0.51728200  0.18499200  1.0
  V  V4  1  0.82048500  0.52673000  0.18183400  1.0
  V  V5  1  0.17506600  0.48185000  0.81523500  1.0
  V  V6  1  0.67396300  0.47400700  0.81780600  1.0
  V  V7  1  0.41541100  0.81553200  0.51684100  1.0
  V  V8  1  0.91115000  0.81743800  0.52711200  1.0
  O  O9  1  0.39504400  0.04465100  0.35321200  1.0
  O  O10  1  0.90126200  0.04361000  0.35490600  1.0
  O  O11  1  0.07959200  0.37439500  0.29378500  1.0
  O  O12  1  0.58118900  0.37762100  0.29621300  1.0
  O  O13  1  0.07757200  0.64728800  0.04408700  1.0
  O  O14  1  0.57246500  0.64459400  0.04396500  1.0
  O  O15  1  0.26919300  0.29449400  0.62546600  1.0
  O  O16  1  0.76729600  0.29519200  0.62273200  1.0
  O  O17  1  0.22641400  0.70611000  0.37460800  1.0
  O  O18  1  0.72985600  0.70419700  0.37700600  1.0
  O  O19  1  0.41737800  0.35321900  0.95612800  1.0
  O  O20  1  0.92322000  0.35472200  0.95585300  1.0
  O  O21  1  0.41614300  0.62589500  0.70520500  1.0
  O  O22  1  0.91559400  0.62218500  0.70478200  1.0
  O  O23  1  0.59444700  0.95598400  0.64428500  1.0
  O  O24  1  0.09940500  0.95583800  0.64735700  1.0
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