Ba2Ni2F11

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1041199 · 空间群: P3_2 (#145)

Materials Project API

基础信息

化学式

Ba2Ni2F11

MP-ID

mp-1041199

元素数

位点数

密度

4.2928

g/cm³

体积

697.46

Å³

晶胞参数 a

7.6012

晶胞参数 b

7.6012

晶胞参数 c

13.9390

α 角

90.00

β 角

90.00

γ 角

120.00

空间群

P3_2

点群

晶体系统

Trigonal

布拉维格子

Trigonal P

稳定性

否

堆积分数

0.7400

X 射线衍射

衍射图谱

靶材 / 辐射源

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
13.45	6.5828	14.4	(1,0,-1,0)
14.88	5.9524	27.7	(1,0,-1,1)
18.54	4.7856	37.5	(1,0,-1,2)
19.10	4.6463	2.3	(0,0,0,3)
23.41	3.8006	1.9	(2,-1,-1,0)
23.44	3.7960	82.8	(1,0,-1,3)
24.27	3.6667	100.0	(2,-1,-1,1)
26.72	3.3367	46.6	(2,-1,-1,2)
27.85	3.2033	55.4	(2,0,-2,1)
28.99	3.0798	34.6	(1,0,-1,4)
30.02	2.9762	44.2	(2,0,-2,2)
30.38	2.9418	14.4	(2,-1,-1,3)
34.95	2.5671	15.4	(1,0,-1,5)
36.10	2.4881	8.3	(3,-1,-2,0)
36.69	2.4494	5.4	(3,-1,-2,1)
37.59	2.3928	13.2	(2,0,-2,4)
38.42	2.3432	55.2	(3,-1,-2,2)
38.76	2.3232	13.6	(0,0,0,6)
40.11	2.2479	11.1	(2,-1,-1,5)
41.14	2.1943	3.3	(3,0,-3,0)
41.16	2.1934	44.5	(3,-1,-2,3)
41.21	2.1907	24.3	(1,0,-1,6)
41.67	2.1676	13.4	(3,0,-3,1)
42.49	2.1273	21.7	(2,0,-2,5)

获取直接链接

能量属性

形成能/原子

-2.63774

eV/atom

能量/原子

-5.06831

eV/atom

凸包距离

0.1529

eV/atom

未修正能量

-4.3907

eV/atom

体积/原子

15.50

Å³

c/a 比

1.8338

电子属性

金属性

金属

带隙

直接带隙

是

导带底 CBM

N/A

磁性属性

磁性

是

总磁矩

21.0013

μB

磁有序

磁性位点数

磁化强度/体积

0.030110

μB/Å³

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

F · 0.733

元素家族

Metalloid-Nonmetal

溶质分数

0.267

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

0.7648

高熵判据（>1.0 视为高熵）

混合熵 ΔS

6.3582

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

70.643%

δr < 6.6% 利于单相固溶

电负性差 Δχ

1.1709

越小混合越稳定

价电子浓度 VEC

5.267

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

0.6961

固溶体倾向

相趋势

传统材料特征

ROM 混合特征雷达

评级与分类

评级 Tier

评分

0.518

家族

F-rich Multi-Component

基质元素

F · 0.733

关联任务

关联的计算任务 ID（2 个）

aaadrtly aaaegdmi

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-1041199

参考引用

The crystal structure and related material properties of Ba2Ni2F11 were obtained from the Materials Project database (MP-ID: mp-1041199, 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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# generated using pymatgen
data_Ba2Ni2F11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.60116389
_cell_length_b   7.60116389
_cell_length_c   13.93896200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999908
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Ni2F11
_chemical_formula_sum   'Ba6 Ni6 F33'
_cell_volume   697.46314437
_cell_formula_units_Z   3
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  0.53000600  0.18136700  0.67569500  1.0
  Ba  Ba1  1  0.15370800  0.47749900  0.82763100  1.0
  Ba  Ba2  1  0.65136100  0.46999400  0.00902900  1.0
  Ba  Ba3  1  0.52250100  0.67620900  0.49429700  1.0
  Ba  Ba4  1  0.32379100  0.84629200  0.16096400  1.0
  Ba  Ba5  1  0.81863300  0.34863900  0.34236200  1.0
  Ni  Ni6  1  0.64928600  0.97589300  0.88180800  1.0
  Ni  Ni7  1  0.85634400  0.77511700  0.72628800  1.0
  Ni  Ni8  1  0.22488300  0.08122700  0.39295400  1.0
  Ni  Ni9  1  0.32660700  0.35071400  0.21514100  1.0
  Ni  Ni10  1  0.91877300  0.14365600  0.05962100  1.0
  Ni  Ni11  1  0.02410700  0.67339300  0.54847500  1.0
  F  F12  1  0.63210800  0.05091900  0.01548600  1.0
  F  F13  1  0.51882900  0.71166200  0.93027800  1.0
  F  F14  1  0.41881000  0.36789200  0.34881900  1.0
  F  F15  1  0.10922100  0.50531500  0.48601800  1.0
  F  F16  1  0.51862000  0.26995800  0.18122600  1.0
  F  F17  1  0.93730400  0.60485900  0.18539100  1.0
  F  F18  1  0.49468500  0.60390600  0.15268500  1.0
  F  F19  1  0.39514100  0.33244500  0.85205800  1.0
  F  F20  1  0.75133700  0.48138000  0.51456000  1.0
  F  F21  1  0.20825800  0.26768400  0.08966300  1.0
  F  F22  1  0.39609400  0.89077900  0.81935200  1.0
  F  F23  1  0.94908100  0.58119000  0.68215300  1.0
  F  F24  1  0.32786900  0.04338700  0.99904600  1.0
  F  F25  1  0.99230200  0.41456800  0.01419000  1.0
  F  F26  1  0.71551800  0.67213100  0.33237900  1.0
  F  F27  1  0.28833800  0.80716700  0.59694500  1.0
  F  F28  1  0.93682800  0.09163600  0.92099400  1.0
  F  F29  1  0.05942600  0.79174200  0.42299600  1.0
  F  F30  1  0.01207600  0.12660300  0.40589900  1.0
  F  F31  1  0.95661300  0.28448200  0.66571300  1.0
  F  F32  1  0.11452600  0.98792400  0.73923300  1.0
  F  F33  1  0.58543200  0.57773500  0.68085600  1.0
  F  F34  1  0.42226500  0.00769800  0.34752300  1.0
  F  F35  1  0.15480800  0.06317200  0.25432700  1.0
  F  F36  1  0.73231600  0.94057400  0.75632900  1.0
  F  F37  1  0.73004200  0.24866300  0.84789300  1.0
  F  F38  1  0.19283300  0.48117100  0.26361200  1.0
  F  F39  1  0.83718200  0.66816800  0.84645200  1.0
  F  F40  1  0.83098700  0.16281800  0.17978500  1.0
  F  F41  1  0.87339700  0.88547400  0.07256600  1.0
  F  F42  1  0.66755500  0.06269600  0.51872500  1.0
  F  F43  1  0.90836400  0.84519200  0.58766100  1.0
  F  F44  1  0.33183200  0.16901300  0.51311900  1.0

获取直接链接