Ca11Cr7O28

高熵材料 HEA 传统材料 TRA

MP-ID: mp-677284 · 空间群: R3c (#161)

Materials Project API

基础信息

化学式

Ca11Cr7O28

MP-ID

mp-677284

元素数

位点数

密度

3.1781

g/cm³

体积

1,309.18

Å³

晶胞参数 a

14.2782

晶胞参数 b

14.2782

晶胞参数 c

14.2782

α 角

44.68

β 角

44.68

γ 角

44.68

空间群

R3c

点群

晶体系统

Trigonal

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
10.47	8.4468	2.2	(1,1,0)
13.17	6.7242	3.2	(1,1,2)
13.17	6.7242	6.4	(2,1,1)
13.81	6.4146	1.9	(2,2,2)
16.33	5.4276	9.9	(1,0,-1)
19.44	4.5662	8.4	(0,0,2)
19.44	4.5662	16.8	(2,0,0)
21.04	4.2234	16.0	(2,2,0)
25.00	3.5618	17.9	(4,3,3)
25.17	3.5381	4.2	(2,0,-1)
25.49	3.4941	3.1	(2,1,-1)
26.51	3.3621	11.3	(4,2,2)
26.54	3.3590	5.3	(4,3,2)
26.75	3.3332	50.2	(3,1,0)
27.82	3.2073	4.1	(4,4,4)
28.48	3.1336	10.1	(2,-1,-1)
30.01	2.9779	100.0	(4,4,2)
31.30	2.8582	14.6	(4,3,1)
31.78	2.8156	8.7	(4,1,1)
32.42	2.7612	8.0	(5,4,3)
33.01	2.7138	75.0	(2,0,-2)
33.76	2.6550	4.7	(3,1,-1)
33.98	2.6386	4.2	(5,5,4)
34.35	2.6107	9.9	(5,3,2)

获取直接链接

能量属性

形成能/原子

-2.58256

eV/atom

能量/原子

-7.54290

eV/atom

凸包距离

0.1108

eV/atom

未修正能量

-6.8205

eV/atom

体积/原子

14.23

Å³

c/a 比

1.0000

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

5.7888

μB

磁有序

FiM

磁性位点数

磁化强度/体积

0.004420

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 · 0.609

元素家族

Metalloid-Nonmetal

溶质分数

0.391

间隙分数

0.000

综合指标雷达（归一化）

元素类别占比

混合熵 ΔS/R

0.9308

高熵判据（>1.0 视为高熵）

混合熵 ΔS

7.7388

J/mol·K

Ω 参数

1.6777

Ω > 1.1 利于固溶体形成

原子尺寸错配 δr

55.996%

δr < 6.6% 利于单相固溶

电负性差 Δχ

1.0844

越小混合越稳定

VEC

3.826

价电子浓度，影响相稳定性

混合焓 ΔH_mix

2.914

kJ/mol 且负值为放热混合

熵归一化

0.8473

固溶体倾向

相趋势

关联任务

关联的计算任务 ID（1 个）

aaacxyxw

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-677284

参考引用

The crystal structure and related material properties of Ca11Cr7O28 were obtained from the Materials Project database (MP-ID: mp-677284, 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_Ca11Cr7O28
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.27816453
_cell_length_b   14.27816453
_cell_length_c   14.27816494
_cell_angle_alpha   44.68348309
_cell_angle_beta   44.68348309
_cell_angle_gamma   44.68348222
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca11Cr7O28
_chemical_formula_sum   'Ca22 Cr14 O56'
_cell_volume   1309.17931386
_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
  Ca  Ca0  1  0.92022600  0.92022600  0.92022600  1.0
  Ca  Ca1  1  0.72656400  0.72656400  0.72656400  1.0
  Ca  Ca2  1  0.78712900  0.38068700  0.80505900  1.0
  Ca  Ca3  1  0.38068700  0.80505900  0.78712900  1.0
  Ca  Ca4  1  0.80505900  0.78712900  0.38068700  1.0
  Ca  Ca5  1  0.66548300  0.29454800  0.69437100  1.0
  Ca  Ca6  1  0.28712900  0.30505900  0.88068700  1.0
  Ca  Ca7  1  0.29454800  0.69437100  0.66548300  1.0
  Ca  Ca8  1  0.69437100  0.66548300  0.29454800  1.0
  Ca  Ca9  1  0.07998500  0.63071000  0.66087300  1.0
  Ca  Ca10  1  0.88068700  0.28712900  0.30505900  1.0
  Ca  Ca11  1  0.66087300  0.07998500  0.63071000  1.0
  Ca  Ca12  1  0.30505900  0.88068700  0.28712900  1.0
  Ca  Ca13  1  0.16548300  0.19437100  0.79454800  1.0
  Ca  Ca14  1  0.63071000  0.66087300  0.07998500  1.0
  Ca  Ca15  1  0.42022600  0.42022600  0.42022600  1.0
  Ca  Ca16  1  0.79454800  0.16548300  0.19437100  1.0
  Ca  Ca17  1  0.19437100  0.79454800  0.16548300  1.0
  Ca  Ca18  1  0.16087300  0.13071000  0.57998500  1.0
  Ca  Ca19  1  0.13071000  0.57998500  0.16087300  1.0
  Ca  Ca20  1  0.57998500  0.16087300  0.13071000  1.0
  Ca  Ca21  1  0.22656400  0.22656400  0.22656400  1.0
  Cr  Cr22  1  0.99369900  0.99369900  0.99369900  1.0
  Cr  Cr23  1  0.99309100  0.55432600  0.02839000  1.0
  Cr  Cr24  1  0.55432600  0.02839000  0.99309100  1.0
  Cr  Cr25  1  0.02839000  0.99309100  0.55432600  1.0
  Cr  Cr26  1  0.91030100  0.40847100  0.95516900  1.0
  Cr  Cr27  1  0.40847100  0.95516900  0.91030100  1.0
  Cr  Cr28  1  0.95516900  0.91030100  0.40847100  1.0
  Cr  Cr29  1  0.49369900  0.49369900  0.49369900  1.0
  Cr  Cr30  1  0.05432600  0.49309100  0.52839000  1.0
  Cr  Cr31  1  0.52839000  0.05432600  0.49309100  1.0
  Cr  Cr32  1  0.49309100  0.52839000  0.05432600  1.0
  Cr  Cr33  1  0.90847100  0.41030100  0.45516900  1.0
  Cr  Cr34  1  0.45516900  0.90847100  0.41030100  1.0
  Cr  Cr35  1  0.41030100  0.45516900  0.90847100  1.0
  O  O36  1  0.03976100  0.03976100  0.03976100  1.0
  O  O37  1  0.97138400  0.82505000  0.12517000  1.0
  O  O38  1  0.82505000  0.12517000  0.97138400  1.0
  O  O39  1  0.12517000  0.97138400  0.82505000  1.0
  O  O40  1  0.97966100  0.66325600  0.05862200  1.0
  O  O41  1  0.66325600  0.05862200  0.97966100  1.0
  O  O42  1  0.05862200  0.97966100  0.66325600  1.0
  O  O43  1  0.59529600  0.84623100  0.08850200  1.0
  O  O44  1  0.36567800  0.10600600  0.08723500  1.0
  O  O45  1  0.08723500  0.36567800  0.10600600  1.0
  O  O46  1  0.81580100  0.57066600  0.12784700  1.0
  O  O47  1  0.57066600  0.12784700  0.81580100  1.0
  O  O48  1  0.08850200  0.59529600  0.84623100  1.0
  O  O49  1  0.12784700  0.81580100  0.57066600  1.0
  O  O50  1  0.84623100  0.08850200  0.59529600  1.0
  O  O51  1  0.33882500  0.89112100  0.09472200  1.0
  O  O52  1  0.80092500  0.36859500  0.13827200  1.0
  O  O53  1  0.09472200  0.33882500  0.89112100  1.0
  O  O54  1  0.10600600  0.08723500  0.36567800  1.0
  O  O55  1  0.84773300  0.59640200  0.86441000  1.0
  O  O56  1  0.59640200  0.86441000  0.84773300  1.0
  O  O57  1  0.36859500  0.13827200  0.80092500  1.0
  O  O58  1  0.89281400  0.33615000  0.91278000  1.0
  O  O59  1  0.33615000  0.91278000  0.89281400  1.0
  O  O60  1  0.86441000  0.84773300  0.59640200  1.0
  O  O61  1  0.89112100  0.09472200  0.33882500  1.0
  O  O62  1  0.13827200  0.80092500  0.36859500  1.0
  O  O63  1  0.91278000  0.89281400  0.33615000  1.0
  O  O64  1  0.53976100  0.53976100  0.53976100  1.0
  O  O65  1  0.32505000  0.47138400  0.62517000  1.0
  O  O66  1  0.62517000  0.32505000  0.47138400  1.0
  O  O67  1  0.47138400  0.62517000  0.32505000  1.0
  O  O68  1  0.16325600  0.47966100  0.55862200  1.0
  O  O69  1  0.55862200  0.16325600  0.47966100  1.0
  O  O70  1  0.47966100  0.55862200  0.16325600  1.0
  O  O71  1  0.34623100  0.09529600  0.58850200  1.0
  O  O72  1  0.07066600  0.31580100  0.62784700  1.0
  O  O73  1  0.60600600  0.86567800  0.58723500  1.0
  O  O74  1  0.86567800  0.58723500  0.60600600  1.0
  O  O75  1  0.09529600  0.58850200  0.34623100  1.0
  O  O76  1  0.62784700  0.07066600  0.31580100  1.0
  O  O77  1  0.58850200  0.34623100  0.09529600  1.0
  O  O78  1  0.31580100  0.62784700  0.07066600  1.0
  O  O79  1  0.39112100  0.83882500  0.59472200  1.0
  O  O80  1  0.86859500  0.30092500  0.63827200  1.0
  O  O81  1  0.83882500  0.59472200  0.39112100  1.0
  O  O82  1  0.58723500  0.60600600  0.86567800  1.0
  O  O83  1  0.09640200  0.34773300  0.36441000  1.0
  O  O84  1  0.36441000  0.09640200  0.34773300  1.0
  O  O85  1  0.63827200  0.86859500  0.30092500  1.0
  O  O86  1  0.83615000  0.39281400  0.41278000  1.0
  O  O87  1  0.41278000  0.83615000  0.39281400  1.0
  O  O88  1  0.34773300  0.36441000  0.09640200  1.0
  O  O89  1  0.59472200  0.39112100  0.83882500  1.0
  O  O90  1  0.30092500  0.63827200  0.86859500  1.0
  O  O91  1  0.39281400  0.41278000  0.83615000  1.0

获取直接链接