TaN

传统材料 TRA

MP-ID: mp-1244977 · 空间群: P1 (#1)

Materials Project API

基础信息

化学式

TaN

MP-ID

mp-1244977

元素数

位点数

100

密度

11.9767

g/cm³

体积

1,351.50

Å³

晶胞参数 a

11.2051

晶胞参数 b

11.0761

晶胞参数 c

10.9772

α 角

83.20

β 角

89.76

γ 角

92.45

空间群

点群

晶体系统

Triclinic

Bravais 格子

稳定性

堆积分数

能量属性

形成能/原子

-0.85431

eV/atom

能量/原子

-29.71460

eV/atom

凸包距离

0.5044

eV/atom

未修正能量

-10.7648

eV/atom

体积/原子

13.52

Å³

c/a 比

0.9797

电子属性

金属性

金属

带隙

直接带隙

CBM

N/A

磁性属性

磁性

总磁矩

0.0000

μB

磁有序

磁性位点数

磁化强度/体积

0.000000

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

Ta · 0.500

元素家族

N/A

溶质分数

0.500

间隙分数

0.500

ROM 混合特征雷达

评级与分类

评级 Tier

评分

0.424

家族

Binary Alloy

基质元素

Ta · 0.500

关联任务

关联的计算任务 ID（1 个）

aaacsvrt

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-1244977

参考引用

The crystal structure and related material properties of TaN were obtained from the Materials Project database (MP-ID: mp-1244977, 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_TaN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.20511939
_cell_length_b   11.07607143
_cell_length_c   10.97716399
_cell_angle_alpha   83.20487381
_cell_angle_beta   89.76297525
_cell_angle_gamma   92.44751551
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaN
_chemical_formula_sum   'Ta50 N50'
_cell_volume   1351.49971992
_cell_formula_units_Z   50
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
  Ta  Ta0  1  0.69866925  0.62835984  0.10080398  1.0
  Ta  Ta1  1  0.23799851  0.86856551  0.12412367  1.0
  Ta  Ta2  1  0.45257119  0.59582144  0.20631596  1.0
  Ta  Ta3  1  0.97766619  0.88193151  0.21208537  1.0
  Ta  Ta4  1  0.13948498  0.79391453  0.89605857  1.0
  Ta  Ta5  1  0.98548462  0.58602130  0.07860418  1.0
  Ta  Ta6  1  0.26667183  0.06483127  0.40409544  1.0
  Ta  Ta7  1  0.27211171  0.15803562  0.11253399  1.0
  Ta  Ta8  1  0.80865544  0.06861496  0.89160314  1.0
  Ta  Ta9  1  0.89643024  0.97108314  0.43710097  1.0
  Ta  Ta10  1  0.09126202  0.06968083  0.95663158  1.0
  Ta  Ta11  1  0.09342334  0.78934866  0.46280811  1.0
  Ta  Ta12  1  0.95805601  0.78379717  0.69859630  1.0
  Ta  Ta13  1  0.45820912  0.49638828  0.75180173  1.0
  Ta  Ta14  1  0.66928649  0.36309428  0.72458284  1.0
  Ta  Ta15  1  0.27470639  0.33825313  0.28443710  1.0
  Ta  Ta16  1  0.81069592  0.43015653  0.23383067  1.0
  Ta  Ta17  1  0.60972731  0.87038632  0.98776712  1.0
  Ta  Ta18  1  0.46168130  0.16515387  0.55760432  1.0
  Ta  Ta19  1  0.07749914  0.34452022  0.10197494  1.0
  Ta  Ta20  1  0.64000156  0.99508579  0.41751182  1.0
  Ta  Ta21  1  0.24825720  0.56463938  0.04044463  1.0
  Ta  Ta22  1  0.50405810  0.94324013  0.70890869  1.0
  Ta  Ta23  1  0.36972703  0.72005267  0.83252317  1.0
  Ta  Ta24  1  0.24314730  0.87577093  0.65184033  1.0
  Ta  Ta25  1  0.84373243  0.34090405  0.98485964  1.0
  Ta  Ta26  1  0.05604893  0.16637519  0.30947343  1.0
  Ta  Ta27  1  0.20523273  0.64349490  0.29295440  1.0
  Ta  Ta28  1  0.13394930  0.28367716  0.54318391  1.0
  Ta  Ta29  1  0.48610517  0.02061033  0.18828269  1.0
  Ta  Ta30  1  0.03168412  0.43591261  0.34639099  1.0
  Ta  Ta31  1  0.79921816  0.61320867  0.83814199  1.0
  Ta  Ta32  1  0.75194519  0.93908281  0.66445304  1.0
  Ta  Ta33  1  0.64531541  0.74882532  0.32295311  1.0
  Ta  Ta34  1  0.54219298  0.25221775  0.29696282  1.0
  Ta  Ta35  1  0.39715673  0.41920596  0.49426900  1.0
  Ta  Ta36  1  0.62144689  0.21176795  0.00749910  1.0
  Ta  Ta37  1  0.89321595  0.66904333  0.32478501  1.0
  Ta  Ta38  1  0.89449998  0.82903009  0.96633005  1.0
  Ta  Ta39  1  0.60093011  0.70594053  0.65763392  1.0
  Ta  Ta40  1  0.36698466  0.24816330  0.78766520  1.0
  Ta  Ta41  1  0.94032514  0.30612675  0.71625749  1.0
  Ta  Ta42  1  0.80517662  0.16616001  0.22820281  1.0
  Ta  Ta43  1  0.44311769  0.39608412  0.03399168  1.0
  Ta  Ta44  1  0.04504720  0.54125781  0.79063451  1.0
  Ta  Ta45  1  0.41490338  0.74940993  0.46716558  1.0
  Ta  Ta46  1  0.85149010  0.24433296  0.47515495  1.0
  Ta  Ta47  1  0.17350201  0.55275397  0.55542212  1.0
  Ta  Ta48  1  0.02968575  0.04330529  0.67164153  1.0
  Ta  Ta49  1  0.32810976  0.99323582  0.88735919  1.0
  N  N50  1  0.10124485  0.68763592  0.64444768  1.0
  N  N51  1  0.79102909  0.33420590  0.60578989  1.0
  N  N52  1  0.88602083  0.44675987  0.81183972  1.0
  N  N53  1  0.26891174  0.35406087  0.08678528  1.0
  N  N54  1  0.59271806  0.03356372  0.02949109  1.0
  N  N55  1  0.97491188  0.15342862  0.82294264  1.0
  N  N56  1  0.13818319  0.82037350  0.27906556  1.0
  N  N57  1  0.13376228  0.50419265  0.19654822  1.0
  N  N58  1  0.37178054  0.53833296  0.90243620  1.0
  N  N59  1  0.09277166  0.09718194  0.49230822  1.0
  N  N60  1  0.64655715  0.53676677  0.75495950  1.0
  N  N61  1  0.46321823  0.21048059  0.12480012  1.0
  N  N62  1  0.73650588  0.23991925  0.85042505  1.0
  N  N63  1  0.30114987  0.00554593  0.24014598  1.0
  N  N64  1  0.44862096  0.10466192  0.76628757  1.0
  N  N65  1  0.04059593  0.60525038  0.41805050  1.0
  N  N66  1  0.51023693  0.33086156  0.88069125  1.0
  N  N67  1  0.41546350  0.78306447  0.65001992  1.0
  N  N68  1  0.08957696  0.41260025  0.66991934  1.0
  N  N69  1  0.37370963  0.22485644  0.39843120  1.0
  N  N70  1  0.45949538  0.41927741  0.30631832  1.0
  N  N71  1  0.73081347  0.58758223  0.28777081  1.0
  N  N72  1  0.06617311  0.89291408  0.03727697  1.0
  N  N73  1  0.81399149  0.50630809  0.03572583  1.0
  N  N74  1  0.17366158  0.98414282  0.78832309  1.0
  N  N75  1  0.34435641  0.54139881  0.61337391  1.0
  N  N76  1  0.09848783  0.48721928  0.96009564  1.0
  N  N77  1  0.66627535  0.98129935  0.81247220  1.0
  N  N78  1  0.07384347  0.15296758  0.11192998  1.0
  N  N79  1  0.25559287  0.17009092  0.91393920  1.0
  N  N80  1  0.60635512  0.05323029  0.57507849  1.0
  N  N81  1  0.57062871  0.75248825  0.14916318  1.0
  N  N82  1  0.98040946  0.68833269  0.88851048  1.0
  N  N83  1  0.32173945  0.70906682  0.13648326  1.0
  N  N84  1  0.35442804  0.01398321  0.57204411  1.0
  N  N85  1  0.89826031  0.93194435  0.79075820  1.0
  N  N86  1  0.77606091  0.74930866  0.68723484  1.0
  N  N87  1  0.46127617  0.85390543  0.89420440  1.0
  N  N88  1  0.58370510  0.67771526  0.48889965  1.0
  N  N89  1  0.52323910  0.35040091  0.62067381  1.0
  N  N90  1  0.79234856  0.85470847  0.34309567  1.0
  N  N91  1  0.64388747  0.09397993  0.24958571  1.0
  N  N92  1  0.56614342  0.50906417  0.09044598  1.0
  N  N93  1  0.80966955  0.15588340  0.05055635  1.0
  N  N94  1  0.30334769  0.27149795  0.61436857  1.0
  N  N95  1  0.72436534  0.29675131  0.34624689  1.0
  N  N96  1  0.86264242  0.08391480  0.57882500  1.0
  N  N97  1  0.36895767  0.60950543  0.37501769  1.0
  N  N98  1  0.72535331  0.74042521  0.93882299  1.0
  N  N99  1  0.50667247  0.88303948  0.35076101  1.0

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