Gd3Fe5O12

高熵材料 HEA 传统材料 TRA

MP-ID: mp-557370 · 空间群: Ia-3d (#230)

Materials Project API

基础信息

化学式

Gd3Fe5O12

MP-ID

mp-557370

元素数

位点数

密度

6.2224

g/cm³

体积

1,006.59

Å³

晶胞参数 a

10.9351

晶胞参数 b

10.9351

晶胞参数 c

10.9351

α 角

109.47

β 角

109.47

γ 角

109.47

空间群

Ia-3d

点群

m-3m

晶体系统

Cubic

Bravais 格子

稳定性

堆积分数

0.6802

X 射线衍射

衍射图谱

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
17.20	5.1549	13.5	(2,0,-1)
17.20	5.1549	9.6	(1,1,-2)
19.89	4.4643	4.3	(2,0,0)
19.89	4.4643	2.2	(2,0,-2)
26.41	3.3747	10.6	(3,0,-1)
26.41	3.3747	2.8	(1,0,2)
28.27	3.1567	23.8	(2,2,-2)
31.69	2.8234	100.0	(3,1,-1)
34.81	2.5774	9.0	(2,-4,0)
34.81	2.5774	26.9	(2,0,2)
36.28	2.4763	1.4	(4,0,-1)
39.07	2.3053	12.2	(4,1,-2)
40.41	2.2321	2.3	(4,0,0)
44.22	2.0483	6.1	(5,0,-2)
44.22	2.0483	6.7	(5,0,-3)
48.92	1.8617	2.4	(5,1,-2)
50.05	1.8225	15.9	(6,-2,-2)
52.24	1.7510	16.4	(5,1,-1)
52.24	1.7510	16.4	(5,1,-5)
53.31	1.7183	5.5	(6,-1,-1)
54.37	1.6873	9.0	(2,-6,0)
54.37	1.6873	22.0	(6,-2,-4)
57.47	1.6036	2.7	(6,1,-4)
58.48	1.5784	8.8	(4,4,-4)

获取直接链接

能量属性

形成能/原子

-0.56480

eV/atom

能量/原子

-7.76250

eV/atom

凸包距离

1.9629

eV/atom

未修正能量

-6.7863

eV/atom

体积/原子

12.58

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

0.7267

μB

磁有序

FiM

磁性位点数

磁化强度/体积

0.000720

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 · 0.600

元素家族

N/A

溶质分数

0.400

间隙分数

0.000

ROM 混合特征雷达

评级与分类

评级 Tier

评分

0.328

家族

O-rich Multi-Component

基质元素

O · 0.600

关联任务

关联的计算任务 ID（1 个）

aaadwqbe

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-557370

参考引用

The crystal structure and related material properties of Gd3Fe5O12 were obtained from the Materials Project database (MP-ID: mp-557370, 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_Gd3Fe5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.93514340
_cell_length_b   10.93514411
_cell_length_c   10.93514300
_cell_angle_alpha   109.47122044
_cell_angle_beta   109.47122174
_cell_angle_gamma   109.47121822
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd3Fe5O12
_chemical_formula_sum   'Gd12 Fe20 O48'
_cell_volume   1006.58760285
_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
  Gd  Gd0  1  0.37500000  0.75000000  0.12500000  1.0
  Gd  Gd1  1  0.87500000  0.62500000  0.25000000  1.0
  Gd  Gd2  1  0.37500000  0.12500000  0.25000000  1.0
  Gd  Gd3  1  0.62500000  0.25000000  0.87500000  1.0
  Gd  Gd4  1  0.12500000  0.37500000  0.75000000  1.0
  Gd  Gd5  1  0.25000000  0.87500000  0.62500000  1.0
  Gd  Gd6  1  0.87500000  0.75000000  0.62500000  1.0
  Gd  Gd7  1  0.12500000  0.25000000  0.37500000  1.0
  Gd  Gd8  1  0.25000000  0.37500000  0.12500000  1.0
  Gd  Gd9  1  0.62500000  0.87500000  0.75000000  1.0
  Gd  Gd10  1  0.75000000  0.12500000  0.37500000  1.0
  Gd  Gd11  1  0.75000000  0.62500000  0.87500000  1.0
  Fe  Fe12  1  0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe13  1  0.12500000  0.75000000  0.87500000  1.0
  Fe  Fe14  1  0.87500000  0.12500000  0.75000000  1.0
  Fe  Fe15  1  0.50000000  0.00000000  0.50000000  1.0
  Fe  Fe16  1  0.50000000  0.00000000  0.00000000  1.0
  Fe  Fe17  1  0.62500000  0.75000000  0.37500000  1.0
  Fe  Fe18  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe19  1  0.00000000  0.50000000  0.00000000  1.0
  Fe  Fe20  1  0.25000000  0.62500000  0.37500000  1.0
  Fe  Fe21  1  0.00000000  0.50000000  0.50000000  1.0
  Fe  Fe22  1  0.25000000  0.12500000  0.87500000  1.0
  Fe  Fe23  1  0.37500000  0.25000000  0.62500000  1.0
  Fe  Fe24  1  0.87500000  0.25000000  0.12500000  1.0
  Fe  Fe25  1  0.75000000  0.37500000  0.62500000  1.0
  Fe  Fe26  1  0.37500000  0.62500000  0.75000000  1.0
  Fe  Fe27  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe28  1  0.62500000  0.37500000  0.25000000  1.0
  Fe  Fe29  1  0.75000000  0.87500000  0.12500000  1.0
  Fe  Fe30  1  0.50000000  0.50000000  0.00000000  1.0
  Fe  Fe31  1  0.12500000  0.87500000  0.25000000  1.0
  O  O32  1  0.12510500  0.59572700  0.91662400  1.0
  O  O33  1  0.52937800  0.62510500  0.70848100  1.0
  O  O34  1  0.87489500  0.97062200  0.79151900  1.0
  O  O35  1  0.90427300  0.37489500  0.58337600  1.0
  O  O36  1  0.12510500  0.02937800  0.20848100  1.0
  O  O37  1  0.29151900  0.32089600  0.91662400  1.0
  O  O38  1  0.08337600  0.70848100  0.67910400  1.0
  O  O39  1  0.82089600  0.79151900  0.41662400  1.0
  O  O40  1  0.52937800  0.40427300  0.82089600  1.0
  O  O41  1  0.17910400  0.47062200  0.59572700  1.0
  O  O42  1  0.09572700  0.97062200  0.67910400  1.0
  O  O43  1  0.17910400  0.20848100  0.58337600  1.0
  O  O44  1  0.41662400  0.09572700  0.62510500  1.0
  O  O45  1  0.41662400  0.82089600  0.79151900  1.0
  O  O46  1  0.02937800  0.20848100  0.12510500  1.0
  O  O47  1  0.62510500  0.41662400  0.09572700  1.0
  O  O48  1  0.79151900  0.41662400  0.82089600  1.0
  O  O49  1  0.20848100  0.12510500  0.02937800  1.0
  O  O50  1  0.97062200  0.79151900  0.87489500  1.0
  O  O51  1  0.59572700  0.17910400  0.47062200  1.0
  O  O52  1  0.20848100  0.58337600  0.17910400  1.0
  O  O53  1  0.02937800  0.32089600  0.90427300  1.0
  O  O54  1  0.67910400  0.09572700  0.97062200  1.0
  O  O55  1  0.58337600  0.17910400  0.20848100  1.0
  O  O56  1  0.37489500  0.29151900  0.47062200  1.0
  O  O57  1  0.08337600  0.87489500  0.40427300  1.0
  O  O58  1  0.58337600  0.90427300  0.37489500  1.0
  O  O59  1  0.91662400  0.12510500  0.59572700  1.0
  O  O60  1  0.40427300  0.08337600  0.87489500  1.0
  O  O61  1  0.82089600  0.52937800  0.40427300  1.0
  O  O62  1  0.62510500  0.70848100  0.52937800  1.0
  O  O63  1  0.90427300  0.02937800  0.32089600  1.0
  O  O64  1  0.29151900  0.47062200  0.37489500  1.0
  O  O65  1  0.09572700  0.62510500  0.41662400  1.0
  O  O66  1  0.37489500  0.58337600  0.90427300  1.0
  O  O67  1  0.32089600  0.91662400  0.29151900  1.0
  O  O68  1  0.70848100  0.67910400  0.08337600  1.0
  O  O69  1  0.97062200  0.67910400  0.09572700  1.0
  O  O70  1  0.67910400  0.08337600  0.70848100  1.0
  O  O71  1  0.47062200  0.59572700  0.17910400  1.0
  O  O72  1  0.59572700  0.91662400  0.12510500  1.0
  O  O73  1  0.79151900  0.87489500  0.97062200  1.0
  O  O74  1  0.40427300  0.82089600  0.52937800  1.0
  O  O75  1  0.32089600  0.90427300  0.02937800  1.0
  O  O76  1  0.91662400  0.29151900  0.32089600  1.0
  O  O77  1  0.47062200  0.37489500  0.29151900  1.0
  O  O78  1  0.87489500  0.40427300  0.08337600  1.0
  O  O79  1  0.70848100  0.52937800  0.62510500  1.0

获取直接链接