Ba(Cu5P2)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-909302 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Ba(Cu5P2)2

MP-ID

mp-909302

Elements

Sites

Density

6.8945

g/cm³

Volume

431.93

Å³

Cell a

11.7842

Cell b

11.7842

Cell c

9.5373

α Angle

87.30

β Angle

87.30

γ Angle

19.06

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
9.28	9.5264	1.8	(0,0,1)
11.73	7.5426	14.1	(1,1,1)
12.30	7.1977	1.3	(1,1,-1)
23.12	3.8475	1.8	(1,0,0)
23.59	3.7713	10.6	(2,2,2)
24.41	3.6462	4.9	(3,3,1)
24.74	3.5989	4.1	(2,2,-2)
24.89	3.5773	2.6	(1,0,1)
25.03	3.5578	5.8	(1,0,-1)
25.25	3.5269	1.3	(3,3,-1)
25.57	3.4838	13.8	(2,1,0)
27.06	3.2947	1.2	(2,1,1)
28.10	3.1755	3.7	(0,0,3)
28.79	3.1008	11.9	(1,1,3)
29.52	3.0264	11.0	(1,1,-3)
29.73	3.0047	3.3	(1,0,2)
29.91	2.9870	14.5	(3,2,0)
29.97	2.9815	1.6	(1,0,-2)
30.45	2.9356	6.8	(3,3,-2)
31.10	2.8755	8.2	(3,2,1)
31.46	2.8435	3.0	(2,2,3)
31.49	2.8411	18.8	(2,1,2)
31.67	2.8256	21.4	(3,2,-1)
31.80	2.8138	6.8	(4,4,1)

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Energy Properties

Formation Energy/atom

-0.21930

eV/atom

Energy/atom

-4.52416

eV/atom

Energy above Hull

0.0280

eV/atom

Uncorrected Energy

-4.5242

eV/atom

Volume/atom

14.40

Å³

c/a Ratio

0.8093

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0071

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.267

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8033

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6788

J/mol·K

Ω Parameter

0.7088

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.829%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3006

smaller = more stable mixing

VEC

8.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.956

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7312

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaabztde

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-909302

Reference Citation

The crystal structure and related material properties of Ba(Cu5P2)2 were obtained from the Materials Project database (MP-ID: mp-909302, database version v2026.04.13).

Literature Citation

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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ba(Cu5P2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.78420466
_cell_length_b   11.78420466
_cell_length_c   9.53727001
_cell_angle_alpha   87.30447099
_cell_angle_beta   87.30447099
_cell_angle_gamma   19.05667637
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(Cu5P2)2
_chemical_formula_sum   'Ba2 Cu20 P8'
_cell_volume   431.93444849
_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
  Ba  Ba0  1  0.14106300  0.14106300  0.21674000  1.0
  Ba  Ba1  1  0.85893700  0.85893700  0.78326000  1.0
  Cu  Cu2  1  0.14898100  0.14898100  0.84829000  1.0
  Cu  Cu3  1  0.94934800  0.94934800  0.06854400  1.0
  Cu  Cu4  1  0.27358500  0.27358500  0.56776100  1.0
  Cu  Cu5  1  0.05065200  0.05065200  0.93145600  1.0
  Cu  Cu6  1  0.28438600  0.28438600  0.30260800  1.0
  Cu  Cu7  1  0.16409500  0.16409500  0.56895800  1.0
  Cu  Cu8  1  0.72122800  0.72122800  0.42804600  1.0
  Cu  Cu9  1  0.58348300  0.58348300  0.72583700  1.0
  Cu  Cu10  1  0.52473500  0.52473500  0.11778100  1.0
  Cu  Cu11  1  0.94124900  0.94124900  0.45140900  1.0
  Cu  Cu12  1  0.71217400  0.71217400  0.96217400  1.0
  Cu  Cu13  1  0.85101900  0.85101900  0.15171000  1.0
  Cu  Cu14  1  0.83126100  0.83126100  0.43061300  1.0
  Cu  Cu15  1  0.71017000  0.71017000  0.69627200  1.0
  Cu  Cu16  1  0.46565800  0.46565800  0.61793100  1.0
  Cu  Cu17  1  0.47526500  0.47526500  0.88221900  1.0
  Cu  Cu18  1  0.41249700  0.41249700  0.27225100  1.0
  Cu  Cu19  1  0.53434200  0.53434200  0.38206900  1.0
  Cu  Cu20  1  0.05875100  0.05875100  0.54859100  1.0
  Cu  Cu21  1  0.28343200  0.28343200  0.03647200  1.0
  P  P22  1  0.60597300  0.60597300  0.96147200  1.0
  P  P23  1  0.61994200  0.61994200  0.49608000  1.0
  P  P24  1  0.75117100  0.75117100  0.18664900  1.0
  P  P25  1  0.37589400  0.37589400  0.50183400  1.0
  P  P26  1  0.39402700  0.39402700  0.03852800  1.0
  P  P27  1  0.99063900  0.99063900  0.73315900  1.0
  P  P28  1  0.24882900  0.24882900  0.81335100  1.0
  P  P29  1  0.00936100  0.00936100  0.26684100  1.0

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