Sr5FeN4
高熵材料 HEAMP-ID: mp-1245335 · 空间群: P2_1/m (#11)
基础信息
化学式
Sr5FeN4
MP-ID
mp-1245335
元素数
3
位点数
80
密度
3.9068
g/cm³
体积
1,870.10
ų
晶胞参数 a
10.1207
Å
晶胞参数 b
15.4654
Å
晶胞参数 c
12.9904
Å
α 角
90.00
°
β 角
113.11
°
γ 角
90.00
°
空间群
P2_1/m
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-0.48746
eV/atom
能量/原子
-5.51599
eV/atom
凸包距离
0.2462
eV/atom
未修正能量
-5.3716
eV/atom
体积/原子
23.38
ų
c/a 比
1.2836
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
Yes
总磁矩
7.9528
μB
磁有序
FM
磁性位点数
4
磁化强度/体积
0.004250
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
Sr · 0.500
元素家族
Alkali-AlkEarth
溶质分数
0.500
间隙分数
0.400
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.9433
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.8430
J/mol·K
Ω 参数
1.1950
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
41.504%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.9853
越小混合越稳定
VEC
3.800
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-4.800
kJ/mol 且负值为放热混合
熵归一化
0.8587
固溶体倾向
0
相趋势
IM
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-1245335
参考引用
The crystal structure and related material properties of Sr5FeN4 were obtained from the Materials Project database (MP-ID: mp-1245335, 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
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_Sr5FeN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.12069611
_cell_length_b 15.46539497
_cell_length_c 12.99040302
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.11027881
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr5FeN4
_chemical_formula_sum 'Sr40 Fe8 N32'
_cell_volume 1870.09789013
_cell_formula_units_Z 8
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
Sr Sr0 1 0.42963762 0.75000000 0.71396603 1.0
Sr Sr1 1 0.57036238 0.25000000 0.28603397 1.0
Sr Sr2 1 0.56299731 0.75000000 0.30291340 1.0
Sr Sr3 1 0.43700269 0.25000000 0.69708660 1.0
Sr Sr4 1 0.12988187 0.61560166 0.79553356 1.0
Sr Sr5 1 0.87011813 0.11560166 0.20446644 1.0
Sr Sr6 1 0.87011813 0.38439834 0.20446644 1.0
Sr Sr7 1 0.12988187 0.88439834 0.79553356 1.0
Sr Sr8 1 0.78630484 0.36265523 0.57493910 1.0
Sr Sr9 1 0.21369516 0.86265523 0.42506090 1.0
Sr Sr10 1 0.21369516 0.63734477 0.42506090 1.0
Sr Sr11 1 0.78630484 0.13734477 0.57493910 1.0
Sr Sr12 1 0.85794725 0.25000000 0.86253424 1.0
Sr Sr13 1 0.14205275 0.75000000 0.13746576 1.0
Sr Sr14 1 0.21123381 0.49788106 0.04636271 1.0
Sr Sr15 1 0.78876619 0.99788106 0.95363729 1.0
Sr Sr16 1 0.78876619 0.50211894 0.95363729 1.0
Sr Sr17 1 0.21123381 0.00211894 0.04636271 1.0
Sr Sr18 1 -0.00000000 0.50000000 0.50000000 1.0
Sr Sr19 1 -0.00000000 -0.00000000 0.50000000 1.0
Sr Sr20 1 0.48619967 0.39130183 0.01769037 1.0
Sr Sr21 1 0.51380033 0.89130183 0.98230963 1.0
Sr Sr22 1 0.51380033 0.60869817 0.98230963 1.0
Sr Sr23 1 0.48619967 0.10869817 0.01769037 1.0
Sr Sr24 1 0.16867422 0.36247407 0.78686800 1.0
Sr Sr25 1 0.83132578 0.86247407 0.21313200 1.0
Sr Sr26 1 0.83132578 0.63752593 0.21313200 1.0
Sr Sr27 1 0.16867422 0.13752593 0.78686800 1.0
Sr Sr28 1 0.74502221 0.62764769 0.67397895 1.0
Sr Sr29 1 0.25497779 0.12764769 0.32602105 1.0
Sr Sr30 1 0.25497779 0.37235231 0.32602105 1.0
Sr Sr31 1 0.74502221 0.87235231 0.67397895 1.0
Sr Sr32 1 0.80726033 0.75000000 0.90590635 1.0
Sr Sr33 1 0.19273967 0.25000000 0.09409365 1.0
Sr Sr34 1 0.59313485 0.47582105 0.28254104 1.0
Sr Sr35 1 0.40686515 0.97582105 0.71745896 1.0
Sr Sr36 1 0.40686515 0.52417895 0.71745896 1.0
Sr Sr37 1 0.59313485 0.02417895 0.28254104 1.0
Sr Sr38 1 0.99552035 0.25000000 0.45205270 1.0
Sr Sr39 1 0.00447965 0.75000000 0.54794730 1.0
Fe Fe40 1 0.93744110 0.45318258 0.80488942 1.0
Fe Fe41 1 0.06255890 0.95318258 0.19511058 1.0
Fe Fe42 1 0.06255890 0.54681742 0.19511058 1.0
Fe Fe43 1 0.93744110 0.04681742 0.80488942 1.0
Fe Fe44 1 0.50974925 0.75000000 0.49313047 1.0
Fe Fe45 1 0.49025075 0.25000000 0.50686953 1.0
Fe Fe46 1 0.61338454 0.25000000 0.93853206 1.0
Fe Fe47 1 0.38661546 0.75000000 0.06146794 1.0
N N48 1 0.98552244 0.25000000 0.64850267 1.0
N N49 1 0.01447756 0.75000000 0.35149733 1.0
N N50 1 0.92784083 0.75000000 0.75883195 1.0
N N51 1 0.07215917 0.25000000 0.24116805 1.0
N N52 1 0.38374964 0.37353718 0.18166425 1.0
N N53 1 0.61625036 0.87353718 0.81833575 1.0
N N54 1 0.61625036 0.62646282 0.81833575 1.0
N N55 1 0.38374964 0.12646282 0.18166425 1.0
N N56 1 0.32548965 0.49375425 0.87125138 1.0
N N57 1 0.67451035 0.99375425 0.12874862 1.0
N N58 1 0.67451035 0.50624575 0.12874862 1.0
N N59 1 0.32548965 0.00624575 0.87125138 1.0
N N60 1 0.92567490 0.49497528 0.68186019 1.0
N N61 1 0.07432510 0.99497528 0.31813981 1.0
N N62 1 0.07432510 0.50502472 0.31813981 1.0
N N63 1 0.92567490 0.00502472 0.68186019 1.0
N N64 1 0.70358117 0.34311706 0.96124612 1.0
N N65 1 0.29641883 0.84311706 0.03875388 1.0
N N66 1 0.29641883 0.65688294 0.03875388 1.0
N N67 1 0.70358117 0.15688294 0.96124612 1.0
N N68 1 0.98067895 0.61535244 0.08957016 1.0
N N69 1 0.01932105 0.11535244 0.91042984 1.0
N N70 1 0.01932105 0.38464756 0.91042984 1.0
N N71 1 0.98067895 0.88464756 0.08957016 1.0
N N72 1 0.57902289 0.75000000 0.11559555 1.0
N N73 1 0.42097711 0.25000000 0.88440445 1.0
N N74 1 0.80914498 0.37983239 0.38867126 1.0
N N75 1 0.19085502 0.87983239 0.61132874 1.0
N N76 1 0.19085502 0.62016761 0.61132874 1.0
N N77 1 0.80914498 0.12016761 0.38867126 1.0
N N78 1 0.68631498 0.75000000 0.51821402 1.0
N N79 1 0.31368502 0.25000000 0.48178598 1.0
