基础信息
化学式
Ca5Cu19As10
MP-ID
mp-685317
元素数
3
位点数
68
密度
6.3683
g/cm³
体积
1,124.87
ų
晶胞参数 a
39.6540
Å
晶胞参数 b
23.0624
Å
晶胞参数 c
30.6152
Å
α 角
13.68
°
β 角
15.15
°
γ 角
10.00
°
空间群
P-1
点群
-1
晶体系统
Triclinic
Bravais 格子
aP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-0.41107
eV/atom
能量/原子
-11.83330
eV/atom
凸包距离
0.0055
eV/atom
未修正能量
-4.3086
eV/atom
体积/原子
16.54
ų
c/a 比
0.7721
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
No
总磁矩
0.0000
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
μB/ų
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
Cu · 0.559
元素家族
3d-TM
溶质分数
0.441
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
0.9670
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.0399
J/mol·K
Ω 参数
2.1723
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
19.835%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.3737
越小混合越稳定
VEC
7.324
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-4.602
kJ/mol 且负值为放热混合
熵归一化
0.8802
固溶体倾向
0
相趋势
IM
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-685317
参考引用
The crystal structure and related material properties of Ca5Cu19As10 were obtained from the Materials Project database (MP-ID: mp-685317, 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
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Ca5Cu19As10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 39.65402459
_cell_length_b 23.06241037
_cell_length_c 30.61521616
_cell_angle_alpha 13.67561821
_cell_angle_beta 15.14812226
_cell_angle_gamma 9.99525927
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5Cu19As10
_chemical_formula_sum 'Ca10 Cu38 As20'
_cell_volume 1124.87227575
_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 0.99811117 0.00188042 0.00171394 1.0
Ca Ca1 1 0.20137077 0.99644745 0.00032194 1.0
Ca Ca2 1 0.40011185 0.99713469 0.00215268 1.0
Ca Ca3 1 0.60024809 0.00159631 0.99794656 1.0
Ca Ca4 1 0.79997642 0.99696856 0.00158944 1.0
Ca Ca5 1 0.99988430 0.00287000 0.49784969 1.0
Ca Ca6 1 0.19862794 0.00355935 0.49967648 1.0
Ca Ca7 1 0.40188682 0.99812910 0.49828341 1.0
Ca Ca8 1 0.60001803 0.00303819 0.49841458 1.0
Ca Ca9 1 0.79975139 0.99840733 0.50205225 1.0
Cu Cu10 1 0.14273037 0.14374311 0.07112100 1.0
Cu Cu11 1 0.02657162 0.43448735 0.21858403 1.0
Cu Cu12 1 0.35523528 0.11292992 0.07732492 1.0
Cu Cu13 1 0.22334918 0.44017678 0.21821183 1.0
Cu Cu14 1 0.14162355 0.14735462 0.56961977 1.0
Cu Cu15 1 0.54199275 0.14398284 0.07170834 1.0
Cu Cu16 1 0.17665474 0.55982239 0.28178341 1.0
Cu Cu17 1 0.02384178 0.43735588 0.71969842 1.0
Cu Cu18 1 0.42441758 0.43804926 0.21835617 1.0
Cu Cu19 1 0.34062862 0.14682307 0.57211023 1.0
Cu Cu20 1 0.04478495 0.88699631 0.42270264 1.0
Cu Cu21 1 0.74223374 0.14433275 0.07168439 1.0
Cu Cu22 1 0.37342285 0.56552285 0.28141708 1.0
Cu Cu23 1 0.22573902 0.43679862 0.71769083 1.0
Cu Cu24 1 0.54630858 0.15382372 0.55784839 1.0
Cu Cu25 1 0.25726465 0.85626039 0.42888529 1.0
Cu Cu26 1 0.92952391 0.15583546 0.07730879 1.0
Cu Cu27 1 0.17426043 0.56321893 0.78230258 1.0
Cu Cu28 1 0.57498231 0.56481284 0.28050598 1.0
Cu Cu29 1 0.42484260 0.43647619 0.71910237 1.0
Cu Cu30 1 0.82504609 0.43518784 0.21945153 1.0
Cu Cu31 1 0.05937468 0.85316918 0.92789455 1.0
Cu Cu32 1 0.74206136 0.13887633 0.57485493 1.0
Cu Cu33 1 0.47050338 0.84415394 0.42266876 1.0
Cu Cu34 1 0.37614396 0.56265647 0.78030038 1.0
Cu Cu35 1 0.62574968 0.43615888 0.71812319 1.0
Cu Cu36 1 0.25835736 0.85267136 0.93038509 1.0
Cu Cu37 1 0.94580491 0.13848630 0.57100229 1.0
Cu Cu38 1 0.65778755 0.85562441 0.42832516 1.0
Cu Cu39 1 0.57539468 0.56081731 0.78280630 1.0
Cu Cu40 1 0.97558690 0.56195117 0.28164360 1.0
Cu Cu41 1 0.82459774 0.43914244 0.71722672 1.0
Cu Cu42 1 0.45417089 0.86157316 0.92898449 1.0
Cu Cu43 1 0.85800894 0.85601106 0.42829544 1.0
Cu Cu44 1 0.77424990 0.56381000 0.78186883 1.0
Cu Cu45 1 0.65793894 0.86113055 0.92514106 1.0
Cu Cu46 1 0.97514587 0.56354348 0.78089592 1.0
Cu Cu47 1 0.85369248 0.84616800 0.94216148 1.0
As As48 1 0.08890719 0.26138639 0.13035171 1.0
As As49 1 0.29937917 0.25158544 0.12574580 1.0
As As50 1 0.09857569 0.25226442 0.62688610 1.0
As As51 1 0.50993694 0.22506514 0.13119175 1.0
As As52 1 0.10062309 0.74841749 0.37425143 1.0
As As53 1 0.30004955 0.25171425 0.62562607 1.0
As As54 1 0.69991207 0.25059774 0.12639886 1.0
As As55 1 0.31109188 0.73861728 0.36964816 1.0
As As56 1 0.50000702 0.25322459 0.62383080 1.0
As As57 1 0.89965133 0.24989528 0.12653954 1.0
As As58 1 0.09994606 0.74828392 0.87438224 1.0
As As59 1 0.50035116 0.75010738 0.37345657 1.0
As As60 1 0.70376625 0.25967537 0.61281330 1.0
As As61 1 0.30142615 0.74773819 0.87311017 1.0
As As62 1 0.70008627 0.74940427 0.37360413 1.0
As As63 1 0.89910627 0.25349943 0.62542535 1.0
As As64 1 0.50088811 0.74651305 0.87457378 1.0
As As65 1 0.89006054 0.77494293 0.36880656 1.0
As As66 1 0.69623124 0.74032440 0.88719162 1.0
As As67 1 0.89999344 0.74677653 0.87616892 1.0