Zr32N17O39

高熵材料 HEA 传统材料 TRA

MP-ID: mp-765235 · 空间群: P1 (#1)

Materials Project API

基础信息

化学式

Zr32N17O39

MP-ID

mp-765235

元素数

位点数

密度

5.7829

g/cm³

体积

1,085.77

Å³

晶胞参数 a

8.9002

晶胞参数 b

8.9017

晶胞参数 c

14.5884

α 角

90.01

β 角

90.00

γ 角

110.05

空间群

点群

晶体系统

Triclinic

Bravais 格子

稳定性

堆积分数

X 射线衍射

衍射图谱

靶材 / 辐射源

横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å

衍射峰（Top 24）

2θ	d (Å)	I	hkl
12.13	7.2942	1.7	(0,0,2)
12.14	7.2934	1.7	(1,-1,0)
17.38	5.1024	11.6	(1,1,0)
21.13	4.2041	3.2	(0,1,-3)
21.13	4.2038	3.1	(1,-2,1)
21.13	4.2037	3.1	(1,0,-3)
21.14	4.2034	3.4	(1,0,3)
21.14	4.2034	3.3	(1,-2,-1)
21.14	4.2034	3.2	(0,1,3)
21.14	4.2031	3.4	(2,-1,1)
21.14	4.2030	3.0	(2,-1,-1)
21.25	4.1813	1.1	(1,1,-2)
21.25	4.1812	1.2	(0,2,0)
21.25	4.1807	1.1	(1,1,2)
30.12	2.9673	99.9	(1,1,-4)
30.12	2.9671	99.6	(1,-3,0)
30.12	2.9668	99.2	(1,1,4)
30.12	2.9666	100.0	(3,-1,0)
34.79	2.5789	29.1	(2,-2,4)
34.79	2.5786	29.9	(2,-2,-4)
35.18	2.5512	34.8	(2,2,0)
36.99	2.4301	2.7	(1,-2,5)
36.99	2.4300	2.5	(2,-3,3)
37.00	2.4298	2.6	(2,-1,5)

获取直接链接

能量属性

形成能/原子

-3.00296

eV/atom

能量/原子

-9.91487

eV/atom

凸包距离

0.0888

eV/atom

未修正能量

-9.6104

eV/atom

体积/原子

12.34

Å³

c/a 比

1.6391

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

0.8103

μB

磁有序

磁性位点数

磁化强度/体积

0.000750

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 · 0.443

元素家族

N/A

溶质分数

0.557

间隙分数

0.193

ROM 混合特征雷达

评级与分类

评级 Tier

评分

0.427

家族

O-rich Multi-Component

基质元素

O · 0.443

关联任务

关联的计算任务 ID（1 个）

aaaebfyy

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-765235

参考引用

The crystal structure and related material properties of Zr32N17O39 were obtained from the Materials Project database (MP-ID: mp-765235, 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_Zr32N17O39
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.90022500
_cell_length_b   8.90171455
_cell_length_c   14.58841529
_cell_angle_alpha   90.01026060
_cell_angle_beta   90.00107613
_cell_angle_gamma   110.04736034
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr32N17O39
_chemical_formula_sum   'Zr32 N17 O39'
_cell_volume   1085.76977392
_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
  Zr  Zr0  1  0.89178700  0.61968400  0.89677500  1.0
  Zr  Zr1  1  0.00395400  0.99302000  0.99996900  1.0
  Zr  Zr2  1  0.78810500  0.28860000  0.75000000  1.0
  Zr  Zr3  1  0.50238200  0.50353700  0.99979100  1.0
  Zr  Zr4  1  0.36096100  0.14729200  0.86254800  1.0
  Zr  Zr5  1  0.54867100  0.50493100  0.75022800  1.0
  Zr  Zr6  1  0.64550800  0.86029500  0.86311300  1.0
  Zr  Zr7  1  0.11565400  0.38830100  0.89422500  1.0
  Zr  Zr8  1  0.36031200  0.14705000  0.63716000  1.0
  Zr  Zr9  1  0.89019700  0.61568500  0.60726300  1.0
  Zr  Zr10  1  0.00394900  0.04719600  0.75034000  1.0
  Zr  Zr11  1  0.26867800  0.77511000  0.97985700  1.0
  Zr  Zr12  1  0.77626200  0.27626200  0.47844200  1.0
  Zr  Zr13  1  0.64706600  0.86079800  0.63723400  1.0
  Zr  Zr14  1  0.39057700  0.11603500  0.39298800  1.0
  Zr  Zr15  1  0.78782200  0.28862100  0.25001600  1.0
  Zr  Zr16  1  0.00235600  0.00208700  0.49997800  1.0
  Zr  Zr17  1  0.50266200  0.50269600  0.50000800  1.0
  Zr  Zr18  1  0.28933100  0.78911500  0.75016200  1.0
  Zr  Zr19  1  0.11623400  0.39043800  0.60692800  1.0
  Zr  Zr20  1  0.86006900  0.64638900  0.36207600  1.0
  Zr  Zr21  1  0.04724500  0.00460600  0.24986100  1.0
  Zr  Zr22  1  0.27569200  0.77598500  0.52147700  1.0
  Zr  Zr23  1  0.77647300  0.27458800  0.02138200  1.0
  Zr  Zr24  1  0.61612300  0.89059200  0.39296900  1.0
  Zr  Zr25  1  0.14702800  0.36033100  0.36263600  1.0
  Zr  Zr26  1  0.86404800  0.65043300  0.13380800  1.0
  Zr  Zr27  1  0.39115400  0.11826800  0.10641900  1.0
  Zr  Zr28  1  0.50542100  0.54748100  0.24965100  1.0
  Zr  Zr29  1  0.14525500  0.35914600  0.13657800  1.0
  Zr  Zr30  1  0.28718500  0.78729000  0.25006500  1.0
  Zr  Zr31  1  0.61714200  0.88996200  0.10567000  1.0
  N  N32  1  0.86665500  0.36663100  0.88665700  1.0
  N  N33  1  0.75327100  0.03464800  0.74947700  1.0
  N  N34  1  0.53406900  0.25405900  0.74960000  1.0
  N  N35  1  0.22956200  0.00296600  0.74949900  1.0
  N  N36  1  0.86605900  0.36546700  0.61316200  1.0
  N  N37  1  0.50317500  0.72952100  0.74974700  1.0
  N  N38  1  0.64350100  0.14357700  0.36006000  1.0
  N  N39  1  0.14446400  0.64278900  0.85839700  1.0
  N  N40  1  0.64362000  0.14375900  0.14014900  1.0
  N  N41  1  0.14407700  0.64385100  0.64017000  1.0
  N  N42  1  0.72879700  0.50171800  0.25081800  1.0
  N  N43  1  0.36533600  0.86537700  0.38667400  1.0
  N  N44  1  0.00301600  0.22976400  0.25047600  1.0
  N  N45  1  0.25400300  0.53404700  0.25007500  1.0
  N  N46  1  0.03426600  0.75416500  0.25094500  1.0
  N  N47  1  0.36733000  0.86753300  0.11358400  1.0
  N  N48  1  0.01802500  0.75231300  0.01615600  1.0
  O  O49  1  0.75044400  0.01716100  0.98379200  1.0
  O  O50  1  0.51800700  0.25063600  0.98324800  1.0
  O  O51  1  0.25451900  0.01399800  0.98407700  1.0
  O  O52  1  0.64639400  0.61356000  0.88002100  1.0
  O  O53  1  0.80888600  0.55317000  0.74905100  1.0
  O  O54  1  0.89867500  0.86828400  0.86356300  1.0
  O  O55  1  0.75104700  0.01771300  0.51616200  1.0
  O  O56  1  0.11368600  0.14465200  0.87971700  1.0
  O  O57  1  0.50968000  0.74973100  0.98383400  1.0
  O  O58  1  0.36829500  0.40074800  0.86643900  1.0
  O  O59  1  0.90051200  0.86812000  0.63307100  1.0
  O  O60  1  0.51763200  0.25111100  0.51612600  1.0
  O  O61  1  0.25014100  0.00953600  0.51624700  1.0
  O  O62  1  0.64567100  0.61370800  0.61997100  1.0
  O  O63  1  0.36813900  0.40064200  0.63313300  1.0
  O  O64  1  0.93216500  0.43191600  0.37244600  1.0
  O  O65  1  0.43091800  0.93176200  0.87139000  1.0
  O  O66  1  0.05378900  0.30940400  0.75015700  1.0
  O  O67  1  0.75000800  0.50950900  0.48380400  1.0
  O  O68  1  0.11340600  0.14603600  0.62014900  1.0
  O  O69  1  0.50939000  0.75020400  0.51618200  1.0
  O  O70  1  0.14606800  0.11340600  0.37983800  1.0
  O  O71  1  0.93072900  0.42996600  0.12893600  1.0
  O  O72  1  0.43219700  0.93222400  0.62752700  1.0
  O  O73  1  0.31020100  0.05389900  0.25021200  1.0
  O  O74  1  0.40062900  0.36790800  0.36670800  1.0
  O  O75  1  0.00959700  0.24996700  0.48365000  1.0
  O  O76  1  0.61307300  0.64603000  0.37976700  1.0
  O  O77  1  0.86767600  0.90081400  0.36698800  1.0
  O  O78  1  0.25093400  0.51762500  0.48390500  1.0
  O  O79  1  0.40072500  0.36838500  0.13339800  1.0
  O  O80  1  0.14608100  0.11329500  0.12069700  1.0
  O  O81  1  0.74630100  0.50495600  0.01738100  1.0
  O  O82  1  0.86664800  0.90306800  0.13606800  1.0
  O  O83  1  0.01774400  0.75113100  0.48392800  1.0
  O  O84  1  0.55347400  0.80959600  0.25002100  1.0
  O  O85  1  0.61421900  0.64658800  0.12020400  1.0
  O  O86  1  0.00963800  0.25136200  0.01620600  1.0
  O  O87  1  0.25129700  0.51733100  0.01632000  1.0

获取直接链接