Ca7VN6
传统材料 TRAMP-ID: mp-1245382 · 空间群: Pbcn (#60)
基础信息
化学式
Ca7VN6
MP-ID
mp-1245382
元素数
3
位点数
56
密度
3.0302
g/cm³
体积
910.84
ų
晶胞参数 a
11.1351
Å
晶胞参数 b
6.3276
Å
晶胞参数 c
12.9272
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pbcn
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-1.12721
eV/atom
能量/原子
-9.56508
eV/atom
凸包距离
0.0778
eV/atom
未修正能量
-6.1558
eV/atom
体积/原子
16.26
ų
c/a 比
1.1610
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
1.0359
μB
磁有序
FM
磁性位点数
4
磁化强度/体积
0.001140
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
Ca · 0.500
元素家族
N/A
溶质分数
0.500
间隙分数
0.429
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.504
家族
Interstitial Alloy
基质元素
Ca · 0.500
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-1245382
参考引用
The crystal structure and related material properties of Ca7VN6 were obtained from the Materials Project database (MP-ID: mp-1245382, 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_Ca7VN6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.13506110
_cell_length_b 6.32763812
_cell_length_c 12.92723831
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca7VN6
_chemical_formula_sum 'Ca28 V4 N24'
_cell_volume 910.83559259
_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 0.03579039 0.72910480 0.98068230 1.0
Ca Ca1 1 0.46420961 0.77089520 0.48068230 1.0
Ca Ca2 1 0.53579039 0.77089520 0.01931770 1.0
Ca Ca3 1 0.96420961 0.72910480 0.51931770 1.0
Ca Ca4 1 0.96420961 0.27089520 0.01931770 1.0
Ca Ca5 1 0.53579039 0.22910480 0.51931770 1.0
Ca Ca6 1 0.46420961 0.22910480 0.98068230 1.0
Ca Ca7 1 0.03579039 0.27089520 0.48068230 1.0
Ca Ca8 1 0.23150347 0.84130725 0.62846684 1.0
Ca Ca9 1 0.26849653 0.65869275 0.12846684 1.0
Ca Ca10 1 0.73150347 0.65869275 0.37153316 1.0
Ca Ca11 1 0.76849653 0.84130725 0.87153316 1.0
Ca Ca12 1 0.76849653 0.15869275 0.37153316 1.0
Ca Ca13 1 0.73150347 0.34130725 0.87153316 1.0
Ca Ca14 1 0.26849653 0.34130725 0.62846684 1.0
Ca Ca15 1 0.23150347 0.15869275 0.12846684 1.0
Ca Ca16 1 0.28674020 0.60990189 0.88042862 1.0
Ca Ca17 1 0.21325980 0.89009811 0.38042862 1.0
Ca Ca18 1 0.78674020 0.89009811 0.11957138 1.0
Ca Ca19 1 0.71325980 0.60990189 0.61957138 1.0
Ca Ca20 1 0.71325980 0.39009811 0.11957138 1.0
Ca Ca21 1 0.78674020 0.10990189 0.61957138 1.0
Ca Ca22 1 0.21325980 0.10990189 0.88042862 1.0
Ca Ca23 1 0.28674020 0.39009811 0.38042862 1.0
Ca Ca24 1 0.00000000 0.45132475 0.75000000 1.0
Ca Ca25 1 0.50000000 0.04867525 0.25000000 1.0
Ca Ca26 1 0.00000000 0.54867525 0.25000000 1.0
Ca Ca27 1 0.50000000 0.95132475 0.75000000 1.0
V V28 1 0.00000000 0.95013445 0.75000000 1.0
V V29 1 0.50000000 0.54986555 0.25000000 1.0
V V30 1 0.00000000 0.04986555 0.25000000 1.0
V V31 1 0.50000000 0.45013445 0.75000000 1.0
N N32 1 0.12157953 0.77720959 0.79967165 1.0
N N33 1 0.37842047 0.72279041 0.29967165 1.0
N N34 1 0.62157953 0.72279041 0.20032835 1.0
N N35 1 0.87842047 0.77720959 0.70032835 1.0
N N36 1 0.87842047 0.22279041 0.20032835 1.0
N N37 1 0.62157953 0.27720959 0.70032835 1.0
N N38 1 0.37842047 0.27720959 0.79967165 1.0
N N39 1 0.12157953 0.22279041 0.29967165 1.0
N N40 1 0.16304631 0.58776971 0.50437606 1.0
N N41 1 0.33695369 0.91223029 0.00437606 1.0
N N42 1 0.66304631 0.91223029 0.49562394 1.0
N N43 1 0.83695369 0.58776971 0.99562394 1.0
N N44 1 0.83695369 0.41223029 0.49562394 1.0
N N45 1 0.66304631 0.08776971 0.99562394 1.0
N N46 1 0.33695369 0.08776971 0.50437606 1.0
N N47 1 0.16304631 0.41223029 0.00437606 1.0
N N48 1 0.43596709 0.61839737 0.64832233 1.0
N N49 1 0.06403291 0.88160263 0.14832233 1.0
N N50 1 0.93596709 0.88160263 0.35167767 1.0
N N51 1 0.56403291 0.61839737 0.85167767 1.0
N N52 1 0.56403291 0.38160263 0.35167767 1.0
N N53 1 0.93596709 0.11839737 0.85167767 1.0
N N54 1 0.06403291 0.11839737 0.64832233 1.0
N N55 1 0.43596709 0.38160263 0.14832233 1.0