NaAl(SO10)2

HEA

MP-ID: mp-1180545 · 空间群: Pa-3 (#205)

Materials Project API

基础信息

化学式

NaAl(SO10)2

MP-ID

mp-1180545

元素数

位点数

密度

1.9640

g/cm³

体积

1,468.08

Å³

晶胞参数 a

11.3654

晶胞参数 b

11.3654

晶胞参数 c

11.3654

α 角

90.00

β 角

90.00

γ 角

90.00

晶体系统

Cubic

Bravais 格子

点群

m-3

堆积分数

0.5236

能量属性

形成能/原子

-0.24101

eV/atom

能量/原子

-4.92107

eV/atom

凸包距离

0.9118

eV/atom

未修正能量

-4.3486

eV/atom

体积/原子

15.29

Å³

c/a 比

1.0000

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

Yes

总磁矩 (μB)

96.0000

磁有序

磁性位点数

磁化强度/体积 (μB/Å³)

6.54e-2

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-1180545

关联任务 ID (2 个)

mp-1180545 mp-1365702

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_NaAl(SO10)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.36535520
_cell_length_b   11.36535520
_cell_length_c   11.36535520
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAl(SO10)2
_chemical_formula_sum   'Na4 Al4 S8 O80'
_cell_volume   1468.07769276
_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
  Na  Na0  1  0.00000000  0.00000000  0.50000000  1
  Na  Na1  1  0.00000000  0.50000000  -0.00000000  1
  Na  Na2  1  0.50000000  0.00000000  -0.00000000  1
  Na  Na3  1  0.50000000  0.50000000  0.50000000  1
  Al  Al4  1  0.50000000  0.50000000  -0.00000000  1
  Al  Al5  1  0.50000000  0.00000000  0.50000000  1
  Al  Al6  1  0.00000000  0.50000000  0.50000000  1
  Al  Al7  1  0.00000000  0.00000000  -0.00000000  1
  S  S8  1  0.23893863  0.76106137  0.26106137  1
  S  S9  1  0.76106137  0.26106137  0.23893863  1
  S  S10  1  0.26106137  0.23893863  0.76106137  1
  S  S11  1  0.73893863  0.73893863  0.73893863  1
  S  S12  1  0.76106137  0.23893863  0.73893863  1
  S  S13  1  0.23893863  0.73893863  0.76106137  1
  S  S14  1  0.73893863  0.76106137  0.23893863  1
  S  S15  1  0.26106137  0.26106137  0.26106137  1
  O  O16  1  0.16333487  0.83666513  0.33666513  1
  O  O17  1  0.83666513  0.33666513  0.16333487  1
  O  O18  1  0.33666513  0.16333487  0.83666513  1
  O  O19  1  0.66333487  0.66333487  0.66333487  1
  O  O20  1  0.83666513  0.16333487  0.66333487  1
  O  O21  1  0.16333487  0.66333487  0.83666513  1
  O  O22  1  0.66333487  0.83666513  0.16333487  1
  O  O23  1  0.33666513  0.33666513  0.33666513  1
  O  O24  1  0.35925515  0.81381480  0.25637643  1
  O  O25  1  0.64074485  0.31381480  0.24362357  1
  O  O26  1  0.14074485  0.18618520  0.75637643  1
  O  O27  1  0.85925515  0.68618520  0.74362357  1
  O  O28  1  0.25637643  0.35925515  0.81381480  1
  O  O29  1  0.24362357  0.64074485  0.31381480  1
  O  O30  1  0.75637643  0.14074485  0.18618520  1
  O  O31  1  0.74362357  0.85925515  0.68618520  1
  O  O32  1  0.81381480  0.25637643  0.35925515  1
  O  O33  1  0.31381480  0.24362357  0.64074485  1
  O  O34  1  0.18618520  0.75637643  0.14074485  1
  O  O35  1  0.68618520  0.74362357  0.85925515  1
  O  O36  1  0.64074485  0.18618520  0.74362357  1
  O  O37  1  0.35925515  0.68618520  0.75637643  1
  O  O38  1  0.85925515  0.81381480  0.24362357  1
  O  O39  1  0.14074485  0.31381480  0.25637643  1
  O  O40  1  0.74362357  0.64074485  0.18618520  1
  O  O41  1  0.75637643  0.35925515  0.68618520  1
  O  O42  1  0.24362357  0.85925515  0.81381480  1
  O  O43  1  0.25637643  0.14074485  0.31381480  1
  O  O44  1  0.18618520  0.74362357  0.64074485  1
  O  O45  1  0.68618520  0.75637643  0.35925515  1
  O  O46  1  0.81381480  0.24362357  0.85925515  1
  O  O47  1  0.31381480  0.25637643  0.14074485  1
  O  O48  1  0.20526157  0.59154906  0.04462105  1
  O  O49  1  0.79473843  0.09154906  0.45537895  1
  O  O50  1  0.29473843  0.40845094  0.54462105  1
  O  O51  1  0.70526157  0.90845094  0.95537895  1
  O  O52  1  0.04462105  0.20526157  0.59154906  1
  O  O53  1  0.45537895  0.79473843  0.09154906  1
  O  O54  1  0.54462105  0.29473843  0.40845094  1
  O  O55  1  0.95537895  0.70526157  0.90845094  1
  O  O56  1  0.59154906  0.04462105  0.20526157  1
  O  O57  1  0.09154906  0.45537895  0.79473843  1
  O  O58  1  0.40845094  0.54462105  0.29473843  1
  O  O59  1  0.90845094  0.95537895  0.70526157  1
  O  O60  1  0.79473843  0.40845094  0.95537895  1
  O  O61  1  0.20526157  0.90845094  0.54462105  1
  O  O62  1  0.70526157  0.59154906  0.45537895  1
  O  O63  1  0.29473843  0.09154906  0.04462105  1
  O  O64  1  0.95537895  0.79473843  0.40845094  1
  O  O65  1  0.54462105  0.20526157  0.90845094  1
  O  O66  1  0.45537895  0.70526157  0.59154906  1
  O  O67  1  0.04462105  0.29473843  0.09154906  1
  O  O68  1  0.40845094  0.95537895  0.79473843  1
  O  O69  1  0.90845094  0.54462105  0.20526157  1
  O  O70  1  0.59154906  0.45537895  0.70526157  1
  O  O71  1  0.09154906  0.04462105  0.29473843  1
  O  O72  1  0.43546399  0.65120700  0.98196511  1
  O  O73  1  0.56453601  0.15120700  0.51803489  1
  O  O74  1  0.06453601  0.34879300  0.48196511  1
  O  O75  1  0.93546399  0.84879300  0.01803489  1
  O  O76  1  0.98196511  0.43546399  0.65120700  1
  O  O77  1  0.51803489  0.56453601  0.15120700  1
  O  O78  1  0.48196511  0.06453601  0.34879300  1
  O  O79  1  0.01803489  0.93546399  0.84879300  1
  O  O80  1  0.65120700  0.98196511  0.43546399  1
  O  O81  1  0.15120700  0.51803489  0.56453601  1
  O  O82  1  0.34879300  0.48196511  0.06453601  1
  O  O83  1  0.84879300  0.01803489  0.93546399  1
  O  O84  1  0.56453601  0.34879300  0.01803489  1
  O  O85  1  0.43546399  0.84879300  0.48196511  1
  O  O86  1  0.93546399  0.65120700  0.51803489  1
  O  O87  1  0.06453601  0.15120700  0.98196511  1
  O  O88  1  0.01803489  0.56453601  0.34879300  1
  O  O89  1  0.48196511  0.43546399  0.84879300  1
  O  O90  1  0.51803489  0.93546399  0.65120700  1
  O  O91  1  0.98196511  0.06453601  0.15120700  1
  O  O92  1  0.34879300  0.01803489  0.56453601  1
  O  O93  1  0.84879300  0.48196511  0.43546399  1
  O  O94  1  0.65120700  0.51803489  0.93546399  1
  O  O95  1  0.15120700  0.98196511  0.06453601  1