NaC64
传统材料 TRAMP-ID: mp-571003 · 空间群: P6_3/mmc (#194)
基础信息
化学式
NaC64
MP-ID
mp-571003
元素数
2
位点数
130
密度
1.8504
g/cm³
体积
1,420.91
ų
晶胞参数 a
4.9374
Å
晶胞参数 b
4.9374
Å
晶胞参数 c
67.3031
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P6_3/mmc
点群
6/mmm
晶体系统
Hexagonal
Bravais 格子
hP
稳定性
No
堆积分数
0.7405
能量属性
形成能/原子
0.01384
eV/atom
能量/原子
-9.83519
eV/atom
凸包距离
0.0138
eV/atom
未修正能量
-9.0932
eV/atom
体积/原子
10.93
ų
c/a 比
13.6312
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
No
总磁矩
0.1855
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000130
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
C · 0.985
元素家族
N/A
溶质分数
0.015
间隙分数
0.985
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.569
家族
Binary Alloy
基质元素
C · 0.985
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-571003
参考引用
The crystal structure and related material properties of NaC64 were obtained from the Materials Project database (MP-ID: mp-571003, 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
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原始 CIF 数据
# generated using pymatgen
data_NaC64
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93741614
_cell_length_b 4.93741638
_cell_length_c 67.30314177
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99976605
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaC64
_chemical_formula_sum 'Na2 C128'
_cell_volume 1420.90970122
_cell_formula_units_Z 2
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
Na Na0 1 0.33332723 0.66667277 0.25000000 1.0
Na Na1 1 0.66667277 0.33332723 0.75000000 1.0
C C2 1 0.83337081 0.16662919 0.47134961 1.0
C C3 1 0.33335097 0.16665068 0.58575655 1.0
C C4 1 0.33339206 0.16662699 0.47134964 1.0
C C5 1 0.16662919 0.83337081 0.97134961 1.0
C C6 1 0.16655236 0.83344764 0.29819153 1.0
C C7 1 0.50012847 0.00017297 0.29819359 1.0
C C8 1 0.50002204 0.99998094 0.91424264 1.0
C C9 1 -0.00003081 0.00003081 0.70176021 1.0
C C10 1 0.16669362 0.33328278 0.85692613 1.0
C C11 1 0.66662318 0.33337682 0.52865038 1.0
C C12 1 0.16669310 0.83330690 0.64307383 1.0
C C13 1 0.83334932 0.66664903 0.91424345 1.0
C C14 1 0.83345055 0.66677817 0.79819141 1.0
C C15 1 0.33322183 0.16654945 0.70180859 1.0
C C16 1 0.66660794 0.83337301 0.52865036 1.0
C C17 1 0.00017297 0.50012847 0.79819359 1.0
C C18 1 0.33339206 0.16662699 0.02865036 1.0
C C19 1 0.99996558 0.50002339 0.52865290 1.0
C C20 1 0.83334895 0.16665105 0.58575664 1.0
C C21 1 0.66663799 0.33336201 0.20176611 1.0
C C22 1 0.83334895 0.16665105 0.91424336 1.0
C C23 1 0.50003566 0.49996434 0.85692678 1.0
C C24 1 -0.00001628 0.00001628 0.08575737 1.0
C C25 1 0.49997661 0.00003442 0.52865290 1.0
C C26 1 0.00003081 -0.00003081 0.20176021 1.0
C C27 1 0.49998505 0.50001495 0.08575734 1.0
C C28 1 0.49996367 1.00003981 0.35692685 1.0
C C29 1 1.00003981 0.49996367 0.85692685 1.0
C C30 1 1.00003981 0.49996367 0.64307315 1.0
C C31 1 0.50013064 0.49986936 0.29819392 1.0
C C32 1 0.66664806 0.33335194 0.41424337 1.0
C C33 1 0.99982703 0.49987153 0.20180641 1.0
C C34 1 0.49997661 0.00003442 0.97134710 1.0
C C35 1 0.49997708 0.50002292 0.52865279 1.0
C C36 1 0.83330690 0.16669310 0.35692617 1.0
C C37 1 0.49987153 0.99982703 0.70180641 1.0
C C38 1 0.16665068 0.33335097 0.08575655 1.0
C C39 1 0.49987153 0.99982703 0.79819359 1.0
C C40 1 0.50003566 0.49996434 0.64307322 1.0
C C41 1 0.33328278 0.16669362 0.35692613 1.0
C C42 1 0.50002204 0.99998094 0.58575736 1.0
C C43 1 0.66660794 0.83337301 0.97134964 1.0
C C44 1 0.16654945 0.33322183 0.20180859 1.0
C C45 1 0.49986936 0.50013064 0.79819392 1.0
C C46 1 0.50002339 0.99996558 0.47134710 1.0
C C47 1 0.99996558 0.50002339 0.97134710 1.0
C C48 1 0.83337301 0.66660794 0.47134964 1.0
C C49 1 0.66677817 0.83345055 0.29819141 1.0
C C50 1 0.83330638 0.66671722 0.14307387 1.0
C C51 1 0.66664903 0.83334932 0.41424345 1.0
C C52 1 0.00003081 -0.00003081 0.29823979 1.0
C C53 1 0.33322183 0.16654945 0.79819141 1.0
C C54 1 0.83345055 0.66677817 0.70180859 1.0
C C55 1 0.00003442 0.49997661 0.47134710 1.0
C C56 1 0.66663799 0.33336201 0.29823389 1.0
C C57 1 0.16669310 0.83330690 0.85692617 1.0
C C58 1 0.66662318 0.33337682 0.97134962 1.0
C C59 1 0.16669362 0.33328278 0.64307387 1.0
C C60 1 0.50002292 0.49997708 0.02865279 1.0
C C61 1 0.50003633 -0.00003981 0.85692685 1.0
C C62 1 0.00003663 -0.00003663 0.85692727 1.0
C C63 1 0.83334932 0.66664903 0.58575655 1.0
C C64 1 0.16662919 0.83337081 0.52865039 1.0
C C65 1 0.83337301 0.66660794 0.02865036 1.0
C C66 1 -0.00003663 0.00003663 0.35692727 1.0
C C67 1 0.33335097 0.16665068 0.91424345 1.0
C C68 1 0.99998094 0.50002204 0.41424264 1.0
C C69 1 0.16665105 0.83334895 0.08575664 1.0
C C70 1 0.50003633 -0.00003981 0.64307315 1.0
C C71 1 0.49998505 0.50001495 0.41424266 1.0
C C72 1 -0.00003081 0.00003081 0.79823979 1.0
C C73 1 0.00001906 0.49997796 0.58575736 1.0
C C74 1 0.16655236 0.83344764 0.20180847 1.0
C C75 1 0.83344764 0.16655236 0.70180847 1.0
C C76 1 0.33337682 0.66662318 0.47134962 1.0
C C77 1 0.66664903 0.83334932 0.08575655 1.0
C C78 1 0.83344764 0.16655236 0.79819153 1.0
C C79 1 0.16665105 0.83334895 0.41424336 1.0
C C80 1 0.33336201 0.66663799 0.70176611 1.0
C C81 1 -0.00003981 0.50003633 0.14307315 1.0
C C82 1 0.00001906 0.49997796 0.91424264 1.0
C C83 1 0.00001628 -0.00001628 0.91424263 1.0
C C84 1 0.49997796 0.00001906 0.08575736 1.0
C C85 1 0.83330638 0.66671722 0.35692613 1.0
C C86 1 0.16662699 0.33339206 0.97134964 1.0
C C87 1 0.66670040 0.33329960 0.64307459 1.0
C C88 1 0.33328278 0.16669362 0.14307387 1.0
C C89 1 -0.00002470 0.00002470 0.52865279 1.0
C C90 1 0.33329960 0.66670040 0.14307459 1.0
C C91 1 0.49996367 1.00003981 0.14307315 1.0
C C92 1 0.66671722 0.83330638 0.64307387 1.0
C C93 1 0.16654945 0.33322183 0.29819141 1.0
C C94 1 -0.00003981 0.50003633 0.35692685 1.0
C C95 1 0.33335194 0.66664806 0.58575663 1.0
C C96 1 0.49996434 0.50003566 0.35692678 1.0
C C97 1 0.50002339 0.99996558 0.02865290 1.0
C C98 1 0.33335194 0.66664806 0.91424337 1.0
C C99 1 0.83330690 0.16669310 0.14307383 1.0
C C100 1 0.66671722 0.83330638 0.85692613 1.0
C C101 1 0.50013064 0.49986936 0.20180608 1.0
C C102 1 -0.00001628 0.00001628 0.41424263 1.0
C C103 1 0.49997796 0.00001906 0.41424264 1.0
C C104 1 -0.00002470 0.00002470 0.97134721 1.0
C C105 1 0.49997708 0.50002292 0.97134721 1.0
C C106 1 0.49996434 0.50003566 0.14307322 1.0
C C107 1 0.66670040 0.33329960 0.85692541 1.0
C C108 1 0.00003663 -0.00003663 0.64307273 1.0
C C109 1 0.50001495 0.49998505 0.58575734 1.0
C C110 1 0.50001495 0.49998505 0.91424266 1.0
C C111 1 0.99982703 0.49987153 0.29819359 1.0
C C112 1 -0.00003663 0.00003663 0.14307273 1.0
C C113 1 0.33329960 0.66670040 0.35692541 1.0
C C114 1 0.00017297 0.50012847 0.70180641 1.0
C C115 1 0.00001628 -0.00001628 0.58575737 1.0
C C116 1 0.00002470 -0.00002470 0.47134721 1.0
C C117 1 0.33336201 0.66663799 0.79823389 1.0
C C118 1 0.16662699 0.33339206 0.52865036 1.0
C C119 1 0.16665068 0.33335097 0.41424345 1.0
C C120 1 0.99998094 0.50002204 0.08575736 1.0
C C121 1 0.50002292 0.49997708 0.47134721 1.0
C C122 1 0.00003442 0.49997661 0.02865290 1.0
C C123 1 0.83337081 0.16662919 0.02865039 1.0
C C124 1 0.66664806 0.33335194 0.08575663 1.0
C C125 1 0.33337682 0.66662318 0.02865038 1.0
C C126 1 0.49986936 0.50013064 0.70180608 1.0
C C127 1 0.66677817 0.83345055 0.20180859 1.0
C C128 1 0.00002470 -0.00002470 0.02865279 1.0
C C129 1 0.50012847 0.00017297 0.20180641 1.0