Ca8(MnN3)3
传统材料 TRAMP-ID: mp-1245450 · 空间群: P2_1/c (#14)
基础信息
化学式
Ca8(MnN3)3
MP-ID
mp-1245450
元素数
3
位点数
80
密度
3.2247
g/cm³
体积
1,259.55
ų
晶胞参数 a
7.1896
Å
晶胞参数 b
10.1201
Å
晶胞参数 c
18.0227
Å
α 角
90.00
°
β 角
106.15
°
γ 角
90.00
°
空间群
P2_1/c
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
-0.99334
eV/atom
能量/原子
-6.92211
eV/atom
凸包距离
0.0200
eV/atom
未修正能量
-6.7597
eV/atom
体积/原子
15.74
ų
c/a 比
2.5068
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
16.0000
μB
磁有序
FM
磁性位点数
12
磁化强度/体积
0.012700
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
N · 0.450
元素家族
N/A
溶质分数
0.550
间隙分数
0.450
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.487
家族
N-rich Multi-Component
基质元素
N · 0.450
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-1245450
参考引用
The crystal structure and related material properties of Ca8(MnN3)3 were obtained from the Materials Project database (MP-ID: mp-1245450, 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_Ca8(MnN3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18957669
_cell_length_b 10.12009202
_cell_length_c 18.02270303
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.15314677
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca8(MnN3)3
_chemical_formula_sum 'Ca32 Mn12 N36'
_cell_volume 1259.54823280
_cell_formula_units_Z 4
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
Ca Ca0 1 0.51684289 0.87329944 0.07610498 1.0
Ca Ca1 1 0.48315711 0.37329944 0.42389502 1.0
Ca Ca2 1 0.48315711 0.12670056 0.92389502 1.0
Ca Ca3 1 0.51684289 0.62670056 0.57610498 1.0
Ca Ca4 1 0.52242954 0.12661631 0.58107223 1.0
Ca Ca5 1 0.47757046 0.62661631 0.91892777 1.0
Ca Ca6 1 0.47757046 0.87338369 0.41892777 1.0
Ca Ca7 1 0.52242954 0.37338369 0.08107223 1.0
Ca Ca8 1 0.72152882 0.87504182 0.71661946 1.0
Ca Ca9 1 0.27847118 0.37504182 0.78338054 1.0
Ca Ca10 1 0.27847118 0.12495818 0.28338054 1.0
Ca Ca11 1 0.72152882 0.62495818 0.21661946 1.0
Ca Ca12 1 0.74974112 0.36476668 0.72996912 1.0
Ca Ca13 1 0.25025888 0.86476668 0.77003088 1.0
Ca Ca14 1 0.25025888 0.63523332 0.27003088 1.0
Ca Ca15 1 0.74974112 0.13523332 0.22996912 1.0
Ca Ca16 1 0.77591301 0.38118023 0.92925090 1.0
Ca Ca17 1 0.22408699 0.88118023 0.57074910 1.0
Ca Ca18 1 0.22408699 0.61881977 0.07074910 1.0
Ca Ca19 1 0.77591301 0.11881977 0.42925090 1.0
Ca Ca20 1 0.92410656 0.12090805 0.85423008 1.0
Ca Ca21 1 0.07589344 0.62090805 0.64576992 1.0
Ca Ca22 1 0.07589344 0.87909195 0.14576992 1.0
Ca Ca23 1 0.92410656 0.37909195 0.35423008 1.0
Ca Ca24 1 0.01618298 0.12034644 0.64613723 1.0
Ca Ca25 1 0.98381702 0.62034644 0.85386277 1.0
Ca Ca26 1 0.98381702 0.87965356 0.35386277 1.0
Ca Ca27 1 0.01618298 0.37965356 0.14613723 1.0
Ca Ca28 1 0.18888397 0.37090477 0.54971124 1.0
Ca Ca29 1 0.81111603 0.87090477 0.95028876 1.0
Ca Ca30 1 0.81111603 0.62909523 0.45028876 1.0
Ca Ca31 1 0.18888397 0.12909523 0.04971124 1.0
Mn Mn32 1 0.54111089 0.12400000 0.74507350 1.0
Mn Mn33 1 0.45888911 0.62400000 0.75492650 1.0
Mn Mn34 1 0.45888911 0.87600000 0.25492650 1.0
Mn Mn35 1 0.54111089 0.37600000 0.24507350 1.0
Mn Mn36 1 0.79947498 0.86747359 0.56155574 1.0
Mn Mn37 1 0.20052502 0.36747359 0.93844426 1.0
Mn Mn38 1 0.20052502 0.13252641 0.43844426 1.0
Mn Mn39 1 0.79947498 0.63252641 0.06155574 1.0
Mn Mn40 1 0.79546244 0.38286526 0.56972180 1.0
Mn Mn41 1 0.20453756 0.88286526 0.93027820 1.0
Mn Mn42 1 0.20453756 0.61713474 0.43027820 1.0
Mn Mn43 1 0.79546244 0.11713474 0.06972180 1.0
N N44 1 0.55998092 0.37769597 0.57812663 1.0
N N45 1 0.44001908 0.87769597 0.92187337 1.0
N N46 1 0.44001908 0.62230403 0.42187337 1.0
N N47 1 0.55998092 0.12230403 0.07812663 1.0
N N48 1 0.57507781 0.23267147 0.81910169 1.0
N N49 1 0.42492219 0.73267147 0.68089831 1.0
N N50 1 0.42492219 0.76732853 0.18089831 1.0
N N51 1 0.57507781 0.26732853 0.31910169 1.0
N N52 1 0.82908576 0.11602801 0.97784376 1.0
N N53 1 0.17091424 0.61602801 0.52215624 1.0
N N54 1 0.17091424 0.88397199 0.02215624 1.0
N N55 1 0.82908576 0.38397199 0.47784376 1.0
N N56 1 0.56358859 0.88069511 0.56404874 1.0
N N57 1 0.43641141 0.38069511 0.93595126 1.0
N N58 1 0.43641141 0.11930489 0.43595126 1.0
N N59 1 0.56358859 0.61930489 0.06404874 1.0
N N60 1 0.75322350 0.11551809 0.71345825 1.0
N N61 1 0.24677650 0.61551809 0.78654175 1.0
N N62 1 0.24677650 0.88448191 0.28654175 1.0
N N63 1 0.75322350 0.38448191 0.21345825 1.0
N N64 1 0.00512855 0.37410339 0.65082663 1.0
N N65 1 0.99487145 0.87410339 0.84917337 1.0
N N66 1 0.99487145 0.62589661 0.34917337 1.0
N N67 1 0.00512855 0.12589661 0.15082663 1.0
N N68 1 0.02126859 0.35500746 0.84966142 1.0
N N69 1 0.97873141 0.85500746 0.65033858 1.0
N N70 1 0.97873141 0.64499254 0.15033858 1.0
N N71 1 0.02126859 0.14499254 0.34966142 1.0
N N72 1 0.14993693 0.12920411 0.52552296 1.0
N N73 1 0.85006307 0.62920411 0.97447704 1.0
N N74 1 0.85006307 0.87079589 0.47447704 1.0
N N75 1 0.14993693 0.37079589 0.02552296 1.0
N N76 1 0.34199711 0.04206728 0.69322792 1.0
N N77 1 0.65800289 0.54206728 0.80677208 1.0
N N78 1 0.65800289 0.95793272 0.30677208 1.0
N N79 1 0.34199711 0.45793272 0.19322792 1.0