Ca(MnN)4
传统材料 TRAMP-ID: mp-1245948 · 空间群: Pa-3 (#205)
基础信息
化学式
Ca(MnN)4
MP-ID
mp-1245948
元素数
3
位点数
108
密度
5.2395
g/cm³
体积
1,201.25
ų
晶胞参数 a
10.6303
Å
晶胞参数 b
10.6303
Å
晶胞参数 c
10.6303
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pa-3
点群
m-3
晶体系统
Cubic
Bravais 格子
cP
稳定性
No
堆积分数
0.5236
能量属性
形成能/原子
-0.58963
eV/atom
能量/原子
-8.59038
eV/atom
凸包距离
0.0338
eV/atom
未修正能量
-8.4299
eV/atom
体积/原子
11.12
ų
c/a 比
1.0000
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
25.1935
μB
磁有序
FiM
磁性位点数
48
磁化强度/体积
0.020970
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
Mn · 0.444
元素家族
N/A
溶质分数
0.556
间隙分数
0.444
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.656
家族
Mn-rich Multi-Component
基质元素
Mn · 0.444
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-1245948
参考引用
The crystal structure and related material properties of Ca(MnN)4 were obtained from the Materials Project database (MP-ID: mp-1245948, 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_Ca(MnN)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.63026791
_cell_length_b 10.63026791
_cell_length_c 10.63026791
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(MnN)4
_chemical_formula_sum 'Ca12 Mn48 N48'
_cell_volume 1201.24786829
_cell_formula_units_Z 12
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 0.28165260 0.71834740 0.21834740 1.0
Ca Ca1 1 0.71834740 0.21834740 0.28165260 1.0
Ca Ca2 1 0.21834740 0.28165260 0.71834740 1.0
Ca Ca3 1 0.78165260 0.78165260 0.78165260 1.0
Ca Ca4 1 0.71834740 0.28165260 0.78165260 1.0
Ca Ca5 1 0.28165260 0.78165260 0.71834740 1.0
Ca Ca6 1 0.78165260 0.71834740 0.28165260 1.0
Ca Ca7 1 0.21834740 0.21834740 0.21834740 1.0
Ca Ca8 1 0.50000000 -0.00000000 -0.00000000 1.0
Ca Ca9 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca10 1 -0.00000000 -0.00000000 0.50000000 1.0
Ca Ca11 1 -0.00000000 0.50000000 -0.00000000 1.0
Mn Mn12 1 0.39506060 0.72420931 0.96606358 1.0
Mn Mn13 1 0.60493940 0.22420931 0.53393642 1.0
Mn Mn14 1 0.10493940 0.27579069 0.46606358 1.0
Mn Mn15 1 0.89506060 0.77579069 0.03393642 1.0
Mn Mn16 1 0.96606358 0.39506060 0.72420931 1.0
Mn Mn17 1 0.53393642 0.60493940 0.22420931 1.0
Mn Mn18 1 0.46606358 0.10493940 0.27579069 1.0
Mn Mn19 1 0.03393642 0.89506060 0.77579069 1.0
Mn Mn20 1 0.72420931 0.96606358 0.39506060 1.0
Mn Mn21 1 0.22420931 0.53393642 0.60493940 1.0
Mn Mn22 1 0.27579069 0.46606358 0.10493940 1.0
Mn Mn23 1 0.77579069 0.03393642 0.89506060 1.0
Mn Mn24 1 0.60493940 0.27579069 0.03393642 1.0
Mn Mn25 1 0.39506060 0.77579069 0.46606358 1.0
Mn Mn26 1 0.89506060 0.72420931 0.53393642 1.0
Mn Mn27 1 0.10493940 0.22420931 0.96606358 1.0
Mn Mn28 1 0.03393642 0.60493940 0.27579069 1.0
Mn Mn29 1 0.46606358 0.39506060 0.77579069 1.0
Mn Mn30 1 0.53393642 0.89506060 0.72420931 1.0
Mn Mn31 1 0.96606358 0.10493940 0.22420931 1.0
Mn Mn32 1 0.27579069 0.03393642 0.60493940 1.0
Mn Mn33 1 0.77579069 0.46606358 0.39506060 1.0
Mn Mn34 1 0.72420931 0.53393642 0.89506060 1.0
Mn Mn35 1 0.22420931 0.96606358 0.10493940 1.0
Mn Mn36 1 0.25906556 0.98075235 0.36252006 1.0
Mn Mn37 1 0.74093444 0.48075235 0.13747994 1.0
Mn Mn38 1 0.24093444 0.01924765 0.86252006 1.0
Mn Mn39 1 0.75906556 0.51924765 0.63747994 1.0
Mn Mn40 1 0.36252006 0.25906556 0.98075235 1.0
Mn Mn41 1 0.13747994 0.74093444 0.48075235 1.0
Mn Mn42 1 0.86252006 0.24093444 0.01924765 1.0
Mn Mn43 1 0.63747994 0.75906556 0.51924765 1.0
Mn Mn44 1 0.98075235 0.36252006 0.25906556 1.0
Mn Mn45 1 0.48075235 0.13747994 0.74093444 1.0
Mn Mn46 1 0.01924765 0.86252006 0.24093444 1.0
Mn Mn47 1 0.51924765 0.63747994 0.75906556 1.0
Mn Mn48 1 0.74093444 0.01924765 0.63747994 1.0
Mn Mn49 1 0.25906556 0.51924765 0.86252006 1.0
Mn Mn50 1 0.75906556 0.98075235 0.13747994 1.0
Mn Mn51 1 0.24093444 0.48075235 0.36252006 1.0
Mn Mn52 1 0.63747994 0.74093444 0.01924765 1.0
Mn Mn53 1 0.86252006 0.25906556 0.51924765 1.0
Mn Mn54 1 0.13747994 0.75906556 0.98075235 1.0
Mn Mn55 1 0.36252006 0.24093444 0.48075235 1.0
Mn Mn56 1 0.01924765 0.63747994 0.74093444 1.0
Mn Mn57 1 0.51924765 0.86252006 0.25906556 1.0
Mn Mn58 1 0.98075235 0.13747994 0.75906556 1.0
Mn Mn59 1 0.48075235 0.36252006 0.24093444 1.0
N N60 1 0.48990572 0.75001187 0.11825832 1.0
N N61 1 0.51009428 0.25001187 0.38174168 1.0
N N62 1 0.01009428 0.24998813 0.61825832 1.0
N N63 1 0.98990572 0.74998813 0.88174168 1.0
N N64 1 0.11825832 0.48990572 0.75001187 1.0
N N65 1 0.38174168 0.51009428 0.25001187 1.0
N N66 1 0.61825832 0.01009428 0.24998813 1.0
N N67 1 0.88174168 0.98990572 0.74998813 1.0
N N68 1 0.75001187 0.11825832 0.48990572 1.0
N N69 1 0.25001187 0.38174168 0.51009428 1.0
N N70 1 0.24998813 0.61825832 0.01009428 1.0
N N71 1 0.74998813 0.88174168 0.98990572 1.0
N N72 1 0.51009428 0.24998813 0.88174168 1.0
N N73 1 0.48990572 0.74998813 0.61825832 1.0
N N74 1 0.98990572 0.75001187 0.38174168 1.0
N N75 1 0.01009428 0.25001187 0.11825832 1.0
N N76 1 0.88174168 0.51009428 0.24998813 1.0
N N77 1 0.61825832 0.48990572 0.74998813 1.0
N N78 1 0.38174168 0.98990572 0.75001187 1.0
N N79 1 0.11825832 0.01009428 0.25001187 1.0
N N80 1 0.24998813 0.88174168 0.51009428 1.0
N N81 1 0.74998813 0.61825832 0.48990572 1.0
N N82 1 0.75001187 0.38174168 0.98990572 1.0
N N83 1 0.25001187 0.11825832 0.01009428 1.0
N N84 1 0.04202925 0.72350302 0.13207570 1.0
N N85 1 0.95797075 0.22350302 0.36792430 1.0
N N86 1 0.45797075 0.27649698 0.63207570 1.0
N N87 1 0.54202925 0.77649698 0.86792430 1.0
N N88 1 0.13207570 0.04202925 0.72350302 1.0
N N89 1 0.36792430 0.95797075 0.22350302 1.0
N N90 1 0.63207570 0.45797075 0.27649698 1.0
N N91 1 0.86792430 0.54202925 0.77649698 1.0
N N92 1 0.72350302 0.13207570 0.04202925 1.0
N N93 1 0.22350302 0.36792430 0.95797075 1.0
N N94 1 0.27649698 0.63207570 0.45797075 1.0
N N95 1 0.77649698 0.86792430 0.54202925 1.0
N N96 1 0.95797075 0.27649698 0.86792430 1.0
N N97 1 0.04202925 0.77649698 0.63207570 1.0
N N98 1 0.54202925 0.72350302 0.36792430 1.0
N N99 1 0.45797075 0.22350302 0.13207570 1.0
N N100 1 0.86792430 0.95797075 0.27649698 1.0
N N101 1 0.63207570 0.04202925 0.77649698 1.0
N N102 1 0.36792430 0.54202925 0.72350302 1.0
N N103 1 0.13207570 0.45797075 0.22350302 1.0
N N104 1 0.27649698 0.86792430 0.95797075 1.0
N N105 1 0.77649698 0.63207570 0.04202925 1.0
N N106 1 0.72350302 0.36792430 0.54202925 1.0
N N107 1 0.22350302 0.13207570 0.45797075 1.0