Na17(WO3)20

传统材料 TRA

MP-ID: mp-530412 · 空间群: Cmmm (#65)

Materials Project API

基础信息

化学式

Na17(WO3)20

MP-ID

mp-530412

元素数

位点数

密度

6.7184

g/cm³

体积

1,242.63

Å³

晶胞参数 a

3.9467

晶胞参数 b

15.8573

晶胞参数 c

21.3799

α 角

68.23

β 角

90.00

γ 角

90.00

空间群

Cmmm

点群

mmm

晶体系统

Orthorhombic

Bravais 格子

稳定性

堆积分数

能量属性

形成能/原子

-2.14357

eV/atom

能量/原子

-8.11109

eV/atom

凸包距离

0.0333

eV/atom

未修正能量

-6.7711

eV/atom

体积/原子

12.81

Å³

c/a 比

5.4172

电子属性

金属性

金属

带隙

直接带隙

CBM

N/A

磁性属性

磁性

Yes

总磁矩

16.7315

μB

磁有序

磁性位点数

磁化强度/体积

0.013460

μB/Å³

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

O · 0.619

元素家族

N/A

溶质分数

0.381

间隙分数

0.000

ROM 混合特征雷达

评级与分类

评级 Tier

评分

0.529

家族

O-rich Multi-Component

基质元素

O · 0.619

关联任务

关联的计算任务 ID（1 个）

aaacoulr

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-530412

参考引用

The crystal structure and related material properties of Na17(WO3)20 were obtained from the Materials Project database (MP-ID: mp-530412, 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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# generated using pymatgen
data_Na17(WO3)20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94669406
_cell_length_b   15.85733693
_cell_length_c   21.37985975
_cell_angle_alpha   68.23210436
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na17(WO3)20
_chemical_formula_sum   'Na17 W20 O60'
_cell_volume   1242.62789754
_cell_formula_units_Z   1
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  0.24816887  0.00051920  1.0
  Na  Na1  1  0.00000000  0.15183113  0.19948080  1.0
  Na  Na2  1  0.00000000  0.49889879  0.00220243  1.0
  Na  Na3  1  0.00000000  0.05165548  0.40033030  1.0
  Na  Na4  1  0.00000000  0.75131193  0.00051920  1.0
  Na  Na5  1  -0.00000000  0.30120640  0.39758721  1.0
  Na  Na6  1  -0.00000000  0.64868807  0.19948080  1.0
  Na  Na7  1  -0.00000000  0.90110121  0.19779757  1.0
  Na  Na8  1  0.00000000  0.09879360  0.80241279  1.0
  Na  Na9  1  -0.00000000  0.45092474  0.60000000  1.0
  Na  Na10  1  0.00000000  0.79812877  0.40374246  1.0
  Na  Na11  1  -0.00000000  0.34834452  0.79966970  1.0
  Na  Na12  1  -0.00000000  0.60187123  0.79625754  1.0
  Na  Na13  1  0.00000000  0.94907526  0.60000000  1.0
  Na  Na14  1  0.00000000  0.20000000  0.60000000  1.0
  Na  Na15  1  -0.00000000  0.54801422  0.40033030  1.0
  Na  Na16  1  0.00000000  0.85198578  0.79966970  1.0
  W  W17  1  0.50000000  0.07418254  0.09947537  1.0
  W  W18  1  0.50000000  0.22749973  0.29801989  1.0
  W  W19  1  0.50000000  0.32581746  0.10052463  1.0
  W  W20  1  0.50000000  0.02455822  0.70040885  1.0
  W  W21  1  0.50000000  0.57365791  0.10052463  1.0
  W  W22  1  0.50000000  0.72516907  0.29956225  1.0
  W  W23  1  0.50000000  0.47448039  0.29801989  1.0
  W  W24  1  0.50000000  0.12496707  0.49959115  1.0
  W  W25  1  0.50000000  0.82634209  0.09947537  1.0
  W  W26  1  0.50000000  0.52636627  0.69924808  1.0
  W  W27  1  0.50000000  0.37544178  0.49959115  1.0
  W  W28  1  0.50000000  0.27503293  0.70040885  1.0
  W  W29  1  0.50000000  0.97526868  0.29956225  1.0
  W  W30  1  0.50000000  0.62561435  0.50075192  1.0
  W  W31  1  0.50000000  0.17250027  0.90198011  1.0
  W  W32  1  0.50000000  0.87363373  0.50075192  1.0
  W  W33  1  0.50000000  0.77438565  0.69924808  1.0
  W  W34  1  0.50000000  0.42473132  0.90043775  1.0
  W  W35  1  0.50000000  0.67483093  0.90043775  1.0
  W  W36  1  0.50000000  0.92551961  0.90198011  1.0
  O  O37  1  -0.00000000  0.07632804  0.10107493  1.0
  O  O38  1  -0.00000000  0.32367196  0.09892507  1.0
  O  O39  1  0.00000000  0.22371550  0.30001004  1.0
  O  O40  1  0.00000000  0.57740297  0.09892507  1.0
  O  O41  1  0.00000000  0.12819428  0.49807739  1.0
  O  O42  1  0.00000000  0.47627446  0.30001004  1.0
  O  O43  1  -0.00000000  0.82259703  0.10107493  1.0
  O  O44  1  -0.00000000  0.37372833  0.49807739  1.0
  O  O45  1  0.00000000  0.02627167  0.70192261  1.0
  O  O46  1  0.00000000  0.72508291  0.29942727  1.0
  O  O47  1  -0.00000000  0.97548983  0.29942727  1.0
  O  O48  1  0.00000000  0.62251771  0.49647361  1.0
  O  O49  1  -0.00000000  0.27180572  0.70192261  1.0
  O  O50  1  0.00000000  0.17628450  0.89998996  1.0
  O  O51  1  0.00000000  0.51899132  0.70352639  1.0
  O  O52  1  -0.00000000  0.88100868  0.49647361  1.0
  O  O53  1  0.00000000  0.42451017  0.90057273  1.0
  O  O54  1  -0.00000000  0.77748229  0.70352639  1.0
  O  O55  1  -0.00000000  0.67491709  0.90057273  1.0
  O  O56  1  -0.00000000  0.92372554  0.89998996  1.0
  O  O57  1  0.50000000  0.02461409  0.20258549  1.0
  O  O58  1  0.50000000  0.20000000  0.10000000  1.0
  O  O59  1  0.50000000  0.10155646  0.29948116  1.0
  O  O60  1  0.50000000  0.37538591  0.99741451  1.0
  O  O61  1  0.50000000  0.27206806  0.20259276  1.0
  O  O62  1  0.50000000  0.12793194  0.99740724  1.0
  O  O63  1  0.50000000  0.34830933  0.30338133  1.0
  O  O64  1  0.50000000  0.52533918  0.20259276  1.0
  O  O65  1  0.50000000  0.00507117  0.49883715  1.0
  O  O66  1  0.50000000  0.17694394  0.39648970  1.0
  O  O67  1  0.50000000  0.07886380  0.60000000  1.0
  O  O68  1  0.50000000  0.70000000  0.10000000  1.0
  O  O69  1  0.50000000  0.87466082  0.99740724  1.0
  O  O70  1  0.50000000  0.77280042  0.20258549  1.0
  O  O71  1  0.50000000  0.45237159  0.09525682  1.0
  O  O72  1  0.50000000  0.62719958  0.99741451  1.0
  O  O73  1  0.50000000  0.32113620  0.60000000  1.0
  O  O74  1  0.50000000  0.59896238  0.29948116  1.0
  O  O75  1  0.50000000  0.14921666  0.70156667  1.0
  O  O76  1  0.50000000  0.49609168  0.49883715  1.0
  O  O77  1  0.50000000  0.67634115  0.39627908  1.0
  O  O78  1  0.50000000  0.56440730  0.60000000  1.0
  O  O79  1  0.50000000  0.85108421  0.29783158  1.0
  O  O80  1  0.50000000  0.25078334  0.49843333  1.0
  O  O81  1  0.50000000  0.42656635  0.39648970  1.0
  O  O82  1  0.50000000  0.39492883  0.70116285  1.0
  O  O83  1  0.50000000  0.94762841  0.10474318  1.0
  O  O84  1  0.50000000  0.29844354  0.90051884  1.0
  O  O85  1  0.50000000  0.47262023  0.80372092  1.0
  O  O86  1  0.50000000  0.64572831  0.70854338  1.0
  O  O87  1  0.50000000  0.83559270  0.60000000  1.0
  O  O88  1  0.50000000  0.05169067  0.89661867  1.0
  O  O89  1  0.50000000  0.22305606  0.80351030  1.0
  O  O90  1  0.50000000  0.75427169  0.49145662  1.0
  O  O91  1  0.50000000  0.92737977  0.39627908  1.0
  O  O92  1  0.50000000  0.90390832  0.70116285  1.0
  O  O93  1  0.50000000  0.80103762  0.90051884  1.0
  O  O94  1  0.50000000  0.97343365  0.80351030  1.0
  O  O95  1  0.50000000  0.54891579  0.90216842  1.0
  O  O96  1  0.50000000  0.72365885  0.80372092  1.0

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