Sr2CoN2
高熵材料 HEAMP-ID: mp-1246027 · 空间群: P2_1/m (#11)
基础信息
化学式
Sr2CoN2
MP-ID
mp-1246027
元素数
3
位点数
80
密度
4.3754
g/cm³
体积
1,592.08
ų
晶胞参数 a
8.4324
Å
晶胞参数 b
16.5866
Å
晶胞参数 c
11.5693
Å
α 角
90.00
°
β 角
100.30
°
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
-0.47093
eV/atom
能量/原子
-5.90990
eV/atom
凸包距离
0.1646
eV/atom
未修正能量
-5.7655
eV/atom
体积/原子
19.90
ų
c/a 比
1.3720
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
8.9240
μB
磁有序
FiM
磁性位点数
16
磁化强度/体积
0.005610
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 · 0.400
元素家族
Alkali-AlkEarth
溶质分数
0.600
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
1.0549
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.7706
J/mol·K
Ω 参数
0.8345
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
41.574%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.9358
越小混合越稳定
VEC
4.600
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-8.396
kJ/mol 且负值为放热混合
熵归一化
0.9602
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-1246027
参考引用
The crystal structure and related material properties of Sr2CoN2 were obtained from the Materials Project database (MP-ID: mp-1246027, 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
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Sr2CoN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43239345
_cell_length_b 16.58662216
_cell_length_c 11.56932137
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.29712961
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CoN2
_chemical_formula_sum 'Sr32 Co16 N32'
_cell_volume 1592.08044581
_cell_formula_units_Z 16
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 0.16140766 0.75000000 0.74044915 1.0
Sr Sr1 1 0.83859234 0.25000000 0.25955085 1.0
Sr Sr2 1 0.57543068 0.75000000 0.15255891 1.0
Sr Sr3 1 0.42456932 0.25000000 0.84744109 1.0
Sr Sr4 1 0.94965350 0.58947172 0.75750624 1.0
Sr Sr5 1 0.05034650 0.08947172 0.24249376 1.0
Sr Sr6 1 0.05034650 0.41052828 0.24249376 1.0
Sr Sr7 1 0.94965350 0.91052828 0.75750624 1.0
Sr Sr8 1 0.64240369 0.39221814 0.40775259 1.0
Sr Sr9 1 0.35759631 0.89221814 0.59224741 1.0
Sr Sr10 1 0.35759631 0.60778186 0.59224741 1.0
Sr Sr11 1 0.64240369 0.10778186 0.40775259 1.0
Sr Sr12 1 0.77957672 0.25000000 0.66964642 1.0
Sr Sr13 1 0.22042328 0.75000000 0.33035358 1.0
Sr Sr14 1 0.31670671 0.56023813 0.04423117 1.0
Sr Sr15 1 0.68329329 0.06023813 0.95576883 1.0
Sr Sr16 1 0.68329329 0.43976187 0.95576883 1.0
Sr Sr17 1 0.31670671 0.93976187 0.04423117 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 0.40914108 0.35114500 0.12052474 1.0
Sr Sr21 1 0.59085892 0.85114500 0.87947526 1.0
Sr Sr22 1 0.59085892 0.64885500 0.87947526 1.0
Sr Sr23 1 0.40914108 0.14885500 0.12052474 1.0
Sr Sr24 1 0.08663524 0.36705112 0.85243821 1.0
Sr Sr25 1 0.91336476 0.86705112 0.14756179 1.0
Sr Sr26 1 0.91336476 0.63294888 0.14756179 1.0
Sr Sr27 1 0.08663524 0.13294888 0.85243821 1.0
Sr Sr28 1 0.69454225 0.63328716 0.42632721 1.0
Sr Sr29 1 0.30545775 0.13328716 0.57367279 1.0
Sr Sr30 1 0.30545775 0.36671284 0.57367279 1.0
Sr Sr31 1 0.69454225 0.86671284 0.42632721 1.0
Co Co32 1 0.91961994 0.75000000 0.92487017 1.0
Co Co33 1 0.08038006 0.25000000 0.07512983 1.0
Co Co34 1 0.64466642 0.51492328 0.19998702 1.0
Co Co35 1 0.35533358 0.01492328 0.80001298 1.0
Co Co36 1 0.35533358 0.48507672 0.80001298 1.0
Co Co37 1 0.64466642 0.98507672 0.19998702 1.0
Co Co38 1 0.02542114 0.25000000 0.51742804 1.0
Co Co39 1 0.97457886 0.75000000 0.48257196 1.0
Co Co40 1 0.65626310 0.46379997 0.68272440 1.0
Co Co41 1 0.34373690 0.96379997 0.31727560 1.0
Co Co42 1 0.34373690 0.53620003 0.31727560 1.0
Co Co43 1 0.65626310 0.03620003 0.68272440 1.0
Co Co44 1 0.64132219 0.75000000 0.67468213 1.0
Co Co45 1 0.35867781 0.25000000 0.32531787 1.0
Co Co46 1 0.80917551 0.25000000 0.99269680 1.0
Co Co47 1 0.19082449 0.75000000 0.00730320 1.0
N N48 1 0.55911119 0.25000000 0.30415099 1.0
N N49 1 0.44088881 0.75000000 0.69584901 1.0
N N50 1 0.81710071 0.75000000 0.77735859 1.0
N N51 1 0.18289929 0.25000000 0.22264141 1.0
N N52 1 0.46228829 0.48392712 0.23767592 1.0
N N53 1 0.53771171 0.98392712 0.76232408 1.0
N N54 1 0.53771171 0.51607288 0.76232408 1.0
N N55 1 0.46228829 0.01607288 0.23767592 1.0
N N56 1 0.37159881 0.42079728 0.92497887 1.0
N N57 1 0.62840119 0.92079728 0.07502113 1.0
N N58 1 0.62840119 0.57920272 0.07502113 1.0
N N59 1 0.37159881 0.07920272 0.92497887 1.0
N N60 1 0.82383272 0.50688645 0.30434101 1.0
N N61 1 0.17616728 0.00688645 0.69565899 1.0
N N62 1 0.17616728 0.49311355 0.69565899 1.0
N N63 1 0.82383272 0.99311355 0.30434101 1.0
N N64 1 0.61943307 0.37193752 0.61838637 1.0
N N65 1 0.38056693 0.87193752 0.38161363 1.0
N N66 1 0.38056693 0.62806248 0.38161363 1.0
N N67 1 0.61943307 0.12806248 0.61838637 1.0
N N68 1 0.07894485 0.66206307 0.96250010 1.0
N N69 1 0.92105515 0.16206307 0.03749990 1.0
N N70 1 0.92105515 0.33793693 0.03749990 1.0
N N71 1 0.07894485 0.83793693 0.96250010 1.0
N N72 1 0.76585175 0.75000000 0.01953253 1.0
N N73 1 0.23414825 0.25000000 0.98046747 1.0
N N74 1 0.99089058 0.34060294 0.43946509 1.0
N N75 1 0.00910942 0.84060294 0.56053491 1.0
N N76 1 0.00910942 0.65939706 0.56053491 1.0
N N77 1 0.99089058 0.15939706 0.43946509 1.0
N N78 1 0.85961967 0.75000000 0.33070280 1.0
N N79 1 0.14038033 0.25000000 0.66929720 1.0
