Ba(Co5As3)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-21918 · 空间群: Pnma (#62)

Materials Project API

基础信息

化学式

Ba(Co5As3)2

MP-ID

mp-21918

元素数

位点数

密度

7.8431

g/cm³

体积

996.09

Å³

晶胞参数 a

6.8123

晶胞参数 b

8.9045

晶胞参数 c

16.4208

α 角

90.00

β 角

90.00

γ 角

90.00

空间群

Pnma

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

-0.28250

eV/atom

能量/原子

-6.23979

eV/atom

凸包距离

0.0273

eV/atom

未修正能量

-6.2398

eV/atom

体积/原子

14.65

Å³

c/a 比

2.4105

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

6.4148

μB

磁有序

FiM

磁性位点数

磁化强度/体积

0.006440

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

Co · 0.588

元素家族

3d-TM

溶质分数

0.412

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

0.8464

高熵判据（>1.0 视为高熵）

混合熵 ΔS

7.0367

J/mol·K

Ω 参数

0.0000

Ω > 1.1 利于固溶体形成

原子尺寸错配 δr

17.791%

δr < 6.6% 利于单相固溶

电负性差 Δχ

0.2952

越小混合越稳定

VEC

6.471

价电子浓度，影响相稳定性

混合焓 ΔH_mix

0.000

kJ/mol 且负值为放热混合

熵归一化

0.7704

固溶体倾向

相趋势

关联任务

关联的计算任务 ID（2 个）

aaadrwqq aaaebgpq

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-21918

参考引用

The crystal structure and related material properties of Ba(Co5As3)2 were obtained from the Materials Project database (MP-ID: mp-21918, 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_Ba(Co5As3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81229000
_cell_length_b   8.90452400
_cell_length_c   16.42082300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(Co5As3)2
_chemical_formula_sum   'Ba4 Co40 As24'
_cell_volume   996.09040406
_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
  Ba  Ba0  1  0.25000000  0.45859200  0.74951000  1.0
  Ba  Ba1  1  0.75000000  0.54140800  0.25049000  1.0
  Ba  Ba2  1  0.75000000  0.95859200  0.75049000  1.0
  Ba  Ba3  1  0.25000000  0.04140800  0.24951000  1.0
  Co  Co4  1  0.75000000  0.74202400  0.06554700  1.0
  Co  Co5  1  0.43776500  0.49990000  0.42801600  1.0
  Co  Co6  1  0.93776500  0.50010000  0.57198400  1.0
  Co  Co7  1  0.56223500  0.99990000  0.07198400  1.0
  Co  Co8  1  0.25000000  0.64671900  0.20496800  1.0
  Co  Co9  1  0.75000000  0.35328100  0.79503200  1.0
  Co  Co10  1  0.75000000  0.14671900  0.29503200  1.0
  Co  Co11  1  0.25000000  0.85328100  0.70496800  1.0
  Co  Co12  1  0.25000000  0.08342600  0.79854000  1.0
  Co  Co13  1  0.75000000  0.91657400  0.20146000  1.0
  Co  Co14  1  0.75000000  0.58342600  0.70146000  1.0
  Co  Co15  1  0.25000000  0.41657400  0.29854000  1.0
  Co  Co16  1  0.25000000  0.82137400  0.03600900  1.0
  Co  Co17  1  0.75000000  0.17862600  0.96399100  1.0
  Co  Co18  1  0.75000000  0.32137400  0.46399100  1.0
  Co  Co19  1  0.56223500  0.50010000  0.57198400  1.0
  Co  Co20  1  0.25000000  0.25797600  0.93445300  1.0
  Co  Co21  1  0.25000000  0.67862600  0.53600900  1.0
  Co  Co22  1  0.75000000  0.75797600  0.56554700  1.0
  Co  Co23  1  0.25000000  0.24202400  0.43445300  1.0
  Co  Co24  1  0.06071000  0.56950200  0.06881200  1.0
  Co  Co25  1  0.56071000  0.43049800  0.93118800  1.0
  Co  Co26  1  0.93929000  0.06950200  0.43118800  1.0
  Co  Co27  1  0.43929000  0.93049800  0.56881200  1.0
  Co  Co28  1  0.93929000  0.43049800  0.93118800  1.0
  Co  Co29  1  0.43929000  0.56950200  0.06881200  1.0
  Co  Co30  1  0.06071000  0.93049800  0.56881200  1.0
  Co  Co31  1  0.56071000  0.06950200  0.43118800  1.0
  Co  Co32  1  0.00015400  0.28317200  0.07108500  1.0
  Co  Co33  1  0.50015400  0.71682800  0.92891500  1.0
  Co  Co34  1  0.99984600  0.78317200  0.42891500  1.0
  Co  Co35  1  0.49984600  0.21682800  0.57108500  1.0
  Co  Co36  1  0.99984600  0.71682800  0.92891500  1.0
  Co  Co37  1  0.49984600  0.28317200  0.07108500  1.0
  Co  Co38  1  0.00015400  0.21682800  0.57108500  1.0
  Co  Co39  1  0.50015400  0.78317200  0.42891500  1.0
  Co  Co40  1  0.93776500  0.99990000  0.07198400  1.0
  Co  Co41  1  0.43776500  0.00010000  0.92801600  1.0
  Co  Co42  1  0.06223500  0.49990000  0.42801600  1.0
  Co  Co43  1  0.06223500  0.00010000  0.92801600  1.0
  As  As44  1  0.48654900  0.71170200  0.64774500  1.0
  As  As45  1  0.98654900  0.21170200  0.85225500  1.0
  As  As46  1  0.48654900  0.78829800  0.14774500  1.0
  As  As47  1  0.01345100  0.71170200  0.64774500  1.0
  As  As48  1  0.25000000  0.09427600  0.04273900  1.0
  As  As49  1  0.75000000  0.90572400  0.95726100  1.0
  As  As50  1  0.75000000  0.59427600  0.45726100  1.0
  As  As51  1  0.25000000  0.40572400  0.54273900  1.0
  As  As52  1  0.25000000  0.52723500  0.95425100  1.0
  As  As53  1  0.75000000  0.47276500  0.04574900  1.0
  As  As54  1  0.75000000  0.02723500  0.54574900  1.0
  As  As55  1  0.25000000  0.97276500  0.45425100  1.0
  As  As56  1  0.25000000  0.82894000  0.84567300  1.0
  As  As57  1  0.75000000  0.17106000  0.15432700  1.0
  As  As58  1  0.51345100  0.28829800  0.35225500  1.0
  As  As59  1  0.25000000  0.67106000  0.34567300  1.0
  As  As60  1  0.25000000  0.39843100  0.15632200  1.0
  As  As61  1  0.75000000  0.60156900  0.84367800  1.0
  As  As62  1  0.75000000  0.89843100  0.34367800  1.0
  As  As63  1  0.25000000  0.10156900  0.65632200  1.0
  As  As64  1  0.01345100  0.78829800  0.14774500  1.0
  As  As65  1  0.51345100  0.21170200  0.85225500  1.0
  As  As66  1  0.98654900  0.28829800  0.35225500  1.0
  As  As67  1  0.75000000  0.32894000  0.65432700  1.0

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