Nd5Fe5As5O4F

高熵材料 HEA

MP-ID: mp-698941 · 空间群: P-1 (#2)

Materials Project API

基础信息

化学式

Nd5Fe5As5O4F

MP-ID

mp-698941

元素数

位点数

密度

6.4399

g/cm³

体积

751.92

Å³

晶胞参数 a

9.0762

晶胞参数 b

9.0919

晶胞参数 c

9.9778

α 角

111.34

β 角

100.51

γ 角

90.13

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

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
9.71	9.1119	12.3	(0,0,1)
23.96	3.7134	5.8	(2,-1,-1)
23.99	3.7100	5.8	(1,2,-2)
23.99	3.7099	6.0	(2,-1,1)
24.00	3.7085	5.8	(1,2,0)
29.41	3.0373	20.1	(0,0,3)
29.43	3.0347	99.0	(2,-1,-2)
29.46	3.0323	98.5	(1,2,-3)
29.47	3.0309	99.3	(2,-1,2)
29.47	3.0307	100.0	(1,2,1)
31.09	2.8766	44.1	(1,-3,1)
31.18	2.8687	43.8	(3,1,-1)
32.64	2.7435	20.5	(1,-3,0)
32.65	2.7427	20.2	(1,-3,2)
32.72	2.7373	20.8	(3,1,-2)
32.74	2.7353	19.6	(3,1,0)
36.92	2.4344	14.1	(2,-1,-3)
36.95	2.4329	29.9	(1,-3,-1)
36.95	2.4329	13.8	(1,2,-4)
36.97	2.4317	30.3	(1,-3,3)
36.97	2.4316	13.2	(1,2,2)
36.97	2.4315	13.3	(2,-1,3)
37.01	2.4289	29.8	(3,1,-3)
37.05	2.4262	30.1	(3,1,1)

获取直接链接

能量属性

形成能/原子

-1.66620

eV/atom

能量/原子

-7.22860

eV/atom

凸包距离

0.2616

eV/atom

未修正能量

-6.5041

eV/atom

体积/原子

18.80

Å³

c/a 比

电子属性

金属性

金属

带隙

直接带隙

否

导带底 CBM

N/A

磁性属性

磁性

是

总磁矩

37.9987

μB

磁有序

磁性位点数

磁化强度/体积

0.050540

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

Nd · 0.250

元素家族

Lanthanide

溶质分数

0.750

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

1.5114

高熵判据（>1.0 视为高熵）

混合熵 ΔS

12.5657

J/mol·K

Ω 参数

8.9061

Ω > 1.1 利于固溶体形成

原子尺寸错配 δr

37.286%

δr < 6.6% 利于单相固溶

电负性差 Δχ

0.8835

越小混合越稳定

价电子浓度 VEC

4.550

价电子浓度，影响相稳定性

混合焓 ΔH_mix

-1.500

kJ/mol 且负值为放热混合

熵归一化

0.9391

固溶体倾向

相趋势

关联任务

关联的计算任务 ID（1 个）

aaaegfxr

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-698941

参考引用

The crystal structure and related material properties of Nd5Fe5As5O4F were obtained from the Materials Project database (MP-ID: mp-698941, 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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# generated using pymatgen
data_Nd5Fe5As5O4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.07623500
_cell_length_b   9.09192927
_cell_length_c   9.97782917
_cell_angle_alpha   111.34492806
_cell_angle_beta   100.50686254
_cell_angle_gamma   90.12962872
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd5Fe5As5O4F
_chemical_formula_sum   'Nd10 Fe10 As10 O8 F2'
_cell_volume   751.91757067
_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  0.48740000  0.19804600  0.13882900  1.0
  Nd  Nd1  1  0.27757000  0.80163000  0.13077000  1.0
  Nd  Nd2  1  0.51260000  0.80195400  0.86117100  1.0
  Nd  Nd3  1  0.06860500  0.41191700  0.13715400  1.0
  Nd  Nd4  1  0.32960700  0.40339600  0.86019900  1.0
  Nd  Nd5  1  0.88503600  0.01525400  0.13781800  1.0
  Nd  Nd6  1  0.11496400  0.98474600  0.86218200  1.0
  Nd  Nd7  1  0.67039300  0.59660400  0.13980100  1.0
  Nd  Nd8  1  0.93139500  0.58808300  0.86284600  1.0
  Nd  Nd9  1  0.72243000  0.19837000  0.86923000  1.0
  Fe  Fe10  1  0.44811200  0.14996000  0.49786700  1.0
  Fe  Fe11  1  0.55188800  0.85004000  0.50213300  1.0
  Fe  Fe12  1  0.24848400  0.74757300  0.49765100  1.0
  Fe  Fe13  1  0.35173700  0.44921500  0.50129500  1.0
  Fe  Fe14  1  0.05436300  0.34973800  0.50098400  1.0
  Fe  Fe15  1  0.14893900  0.05148200  0.49655300  1.0
  Fe  Fe16  1  0.85106100  0.94851800  0.50344700  1.0
  Fe  Fe17  1  0.94563700  0.65026200  0.49901600  1.0
  Fe  Fe18  1  0.64826300  0.55078500  0.49870500  1.0
  Fe  Fe19  1  0.75151600  0.25242700  0.50234900  1.0
  As  As20  1  0.58876900  0.42510800  0.68375000  1.0
  As  As21  1  0.38301900  0.02269700  0.68029900  1.0
  As  As22  1  0.41123100  0.57489200  0.31625000  1.0
  As  As23  1  0.18492900  0.62439500  0.68228000  1.0
  As  As24  1  0.21390300  0.17937900  0.31324200  1.0
  As  As25  1  0.98820900  0.22243300  0.68312900  1.0
  As  As26  1  0.01179100  0.77756700  0.31687100  1.0
  As  As27  1  0.78609700  0.82062100  0.68675800  1.0
  As  As28  1  0.81507100  0.37560500  0.31772000  1.0
  As  As29  1  0.61698100  0.97730300  0.31970100  1.0
  O  O30  1  0.54454500  0.34680600  0.00207600  1.0
  O  O31  1  0.34650200  0.95442200  0.99929100  1.0
  O  O32  1  0.45545500  0.65319400  0.99792400  1.0
  O  O33  1  0.15403500  0.54400000  0.99823400  1.0
  O  O34  1  0.95442300  0.15399600  0.99972900  1.0
  O  O35  1  0.04557700  0.84600400  0.00027100  1.0
  O  O36  1  0.84596500  0.45600000  0.00176600  1.0
  O  O37  1  0.65349800  0.04557800  0.00070900  1.0
  F  F38  1  0.25005800  0.24872700  0.99816000  1.0
  F  F39  1  0.74994200  0.75127300  0.00184000  1.0

获取直接链接