NaC64

TRA

MP-ID: mp-571003 · 空间群: P6_3/mmc (#194)

Materials Project API

基础信息

化学式

NaC64

MP-ID

mp-571003

元素数

位点数

130

密度

1.8504

g/cm³

体积

1,420.91

Å³

晶胞参数 a

4.9374

晶胞参数 b

4.9374

晶胞参数 c

67.3031

α 角

90.00

β 角

90.00

γ 角

120.00

晶体系统

Hexagonal

Bravais 格子

点群

6/mmm

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

Å³

c/a 比

13.6313

电子属性

金属性

金属

带隙 (eV)

直接带隙

CBM

N/A

磁性属性

磁性

总磁矩 (μB)

0.1855

磁有序

磁性位点数

磁化强度/体积 (μB/Å³)

1.30e-4

弹性数据不可用

引用与参考

Materials Project 官方页面

https://next-gen.materialsproject.org/materials/mp-571003

关联任务 ID (4 个)

mp-3347080 mp-3347040 mp-571003 mp-1335426

CIF 晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

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
  Na  Na1  1  0.66667277  0.33332723  0.75000000  1
  C  C2  1  0.83337081  0.16662919  0.47134961  1
  C  C3  1  0.33335097  0.16665068  0.58575655  1
  C  C4  1  0.33339206  0.16662699  0.47134964  1
  C  C5  1  0.16662919  0.83337081  0.97134961  1
  C  C6  1  0.16655236  0.83344764  0.29819153  1
  C  C7  1  0.50012847  0.00017297  0.29819359  1
  C  C8  1  0.50002204  0.99998094  0.91424264  1
  C  C9  1  -0.00003081  0.00003081  0.70176021  1
  C  C10  1  0.16669362  0.33328278  0.85692613  1
  C  C11  1  0.66662318  0.33337682  0.52865038  1
  C  C12  1  0.16669310  0.83330690  0.64307383  1
  C  C13  1  0.83334932  0.66664903  0.91424345  1
  C  C14  1  0.83345055  0.66677817  0.79819141  1
  C  C15  1  0.33322183  0.16654945  0.70180859  1
  C  C16  1  0.66660794  0.83337301  0.52865036  1
  C  C17  1  0.00017297  0.50012847  0.79819359  1
  C  C18  1  0.33339206  0.16662699  0.02865036  1
  C  C19  1  0.99996558  0.50002339  0.52865290  1
  C  C20  1  0.83334895  0.16665105  0.58575664  1
  C  C21  1  0.66663799  0.33336201  0.20176611  1
  C  C22  1  0.83334895  0.16665105  0.91424336  1
  C  C23  1  0.50003566  0.49996434  0.85692678  1
  C  C24  1  -0.00001628  0.00001628  0.08575737  1
  C  C25  1  0.49997661  0.00003442  0.52865290  1
  C  C26  1  0.00003081  -0.00003081  0.20176021  1
  C  C27  1  0.49998505  0.50001495  0.08575734  1
  C  C28  1  0.49996367  1.00003981  0.35692685  1
  C  C29  1  1.00003981  0.49996367  0.85692685  1
  C  C30  1  1.00003981  0.49996367  0.64307315  1
  C  C31  1  0.50013064  0.49986936  0.29819392  1
  C  C32  1  0.66664806  0.33335194  0.41424337  1
  C  C33  1  0.99982703  0.49987153  0.20180641  1
  C  C34  1  0.49997661  0.00003442  0.97134710  1
  C  C35  1  0.49997708  0.50002292  0.52865279  1
  C  C36  1  0.83330690  0.16669310  0.35692617  1
  C  C37  1  0.49987153  0.99982703  0.70180641  1
  C  C38  1  0.16665068  0.33335097  0.08575655  1
  C  C39  1  0.49987153  0.99982703  0.79819359  1
  C  C40  1  0.50003566  0.49996434  0.64307322  1
  C  C41  1  0.33328278  0.16669362  0.35692613  1
  C  C42  1  0.50002204  0.99998094  0.58575736  1
  C  C43  1  0.66660794  0.83337301  0.97134964  1
  C  C44  1  0.16654945  0.33322183  0.20180859  1
  C  C45  1  0.49986936  0.50013064  0.79819392  1
  C  C46  1  0.50002339  0.99996558  0.47134710  1
  C  C47  1  0.99996558  0.50002339  0.97134710  1
  C  C48  1  0.83337301  0.66660794  0.47134964  1
  C  C49  1  0.66677817  0.83345055  0.29819141  1
  C  C50  1  0.83330638  0.66671722  0.14307387  1
  C  C51  1  0.66664903  0.83334932  0.41424345  1
  C  C52  1  0.00003081  -0.00003081  0.29823979  1
  C  C53  1  0.33322183  0.16654945  0.79819141  1
  C  C54  1  0.83345055  0.66677817  0.70180859  1
  C  C55  1  0.00003442  0.49997661  0.47134710  1
  C  C56  1  0.66663799  0.33336201  0.29823389  1
  C  C57  1  0.16669310  0.83330690  0.85692617  1
  C  C58  1  0.66662318  0.33337682  0.97134962  1
  C  C59  1  0.16669362  0.33328278  0.64307387  1
  C  C60  1  0.50002292  0.49997708  0.02865279  1
  C  C61  1  0.50003633  -0.00003981  0.85692685  1
  C  C62  1  0.00003663  -0.00003663  0.85692727  1
  C  C63  1  0.83334932  0.66664903  0.58575655  1
  C  C64  1  0.16662919  0.83337081  0.52865039  1
  C  C65  1  0.83337301  0.66660794  0.02865036  1
  C  C66  1  -0.00003663  0.00003663  0.35692727  1
  C  C67  1  0.33335097  0.16665068  0.91424345  1
  C  C68  1  0.99998094  0.50002204  0.41424264  1
  C  C69  1  0.16665105  0.83334895  0.08575664  1
  C  C70  1  0.50003633  -0.00003981  0.64307315  1
  C  C71  1  0.49998505  0.50001495  0.41424266  1
  C  C72  1  -0.00003081  0.00003081  0.79823979  1
  C  C73  1  0.00001906  0.49997796  0.58575736  1
  C  C74  1  0.16655236  0.83344764  0.20180847  1
  C  C75  1  0.83344764  0.16655236  0.70180847  1
  C  C76  1  0.33337682  0.66662318  0.47134962  1
  C  C77  1  0.66664903  0.83334932  0.08575655  1
  C  C78  1  0.83344764  0.16655236  0.79819153  1
  C  C79  1  0.16665105  0.83334895  0.41424336  1
  C  C80  1  0.33336201  0.66663799  0.70176611  1
  C  C81  1  -0.00003981  0.50003633  0.14307315  1
  C  C82  1  0.00001906  0.49997796  0.91424264  1
  C  C83  1  0.00001628  -0.00001628  0.91424263  1
  C  C84  1  0.49997796  0.00001906  0.08575736  1
  C  C85  1  0.83330638  0.66671722  0.35692613  1
  C  C86  1  0.16662699  0.33339206  0.97134964  1
  C  C87  1  0.66670040  0.33329960  0.64307459  1
  C  C88  1  0.33328278  0.16669362  0.14307387  1
  C  C89  1  -0.00002470  0.00002470  0.52865279  1
  C  C90  1  0.33329960  0.66670040  0.14307459  1
  C  C91  1  0.49996367  1.00003981  0.14307315  1
  C  C92  1  0.66671722  0.83330638  0.64307387  1
  C  C93  1  0.16654945  0.33322183  0.29819141  1
  C  C94  1  -0.00003981  0.50003633  0.35692685  1
  C  C95  1  0.33335194  0.66664806  0.58575663  1
  C  C96  1  0.49996434  0.50003566  0.35692678  1
  C  C97  1  0.50002339  0.99996558  0.02865290  1
  C  C98  1  0.33335194  0.66664806  0.91424337  1
  C  C99  1  0.83330690  0.16669310  0.14307383  1
  C  C100  1  0.66671722  0.83330638  0.85692613  1
  C  C101  1  0.50013064  0.49986936  0.20180608  1
  C  C102  1  -0.00001628  0.00001628  0.41424263  1
  C  C103  1  0.49997796  0.00001906  0.41424264  1
  C  C104  1  -0.00002470  0.00002470  0.97134721  1
  C  C105  1  0.49997708  0.50002292  0.97134721  1
  C  C106  1  0.49996434  0.50003566  0.14307322  1
  C  C107  1  0.66670040  0.33329960  0.85692541  1
  C  C108  1  0.00003663  -0.00003663  0.64307273  1
  C  C109  1  0.50001495  0.49998505  0.58575734  1
  C  C110  1  0.50001495  0.49998505  0.91424266  1
  C  C111  1  0.99982703  0.49987153  0.29819359  1
  C  C112  1  -0.00003663  0.00003663  0.14307273  1
  C  C113  1  0.33329960  0.66670040  0.35692541  1
  C  C114  1  0.00017297  0.50012847  0.70180641  1
  C  C115  1  0.00001628  -0.00001628  0.58575737  1
  C  C116  1  0.00002470  -0.00002470  0.47134721  1
  C  C117  1  0.33336201  0.66663799  0.79823389  1
  C  C118  1  0.16662699  0.33339206  0.52865036  1
  C  C119  1  0.16665068  0.33335097  0.41424345  1
  C  C120  1  0.99998094  0.50002204  0.08575736  1
  C  C121  1  0.50002292  0.49997708  0.47134721  1
  C  C122  1  0.00003442  0.49997661  0.02865290  1
  C  C123  1  0.83337081  0.16662919  0.02865039  1
  C  C124  1  0.66664806  0.33335194  0.08575663  1
  C  C125  1  0.33337682  0.66662318  0.02865038  1
  C  C126  1  0.49986936  0.50013064  0.70180608  1
  C  C127  1  0.66677817  0.83345055  0.20180859  1
  C  C128  1  0.00002470  -0.00002470  0.02865279  1
  C  C129  1  0.50012847  0.00017297  0.20180641  1