CaSc(Cu2P)4

高熵材料 HEA

MP-ID: mp-3295375 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

CaSc(Cu2P)4

MP-ID

mp-3295375

Elements

Sites

Density

6.1985

g/cm³

Volume

192.16

Å³

Cell a

7.1522

Cell b

7.1522

Cell c

3.7571

α Angle

90.00

β Angle

90.00

γ Angle

88.95

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
12.38	7.1510	1.6	(1,0,0)
17.38	5.1036	42.1	(1,1,0)
17.70	5.0108	38.0	(1,-1,0)
26.80	3.3260	3.4	(1,0,1)
27.69	3.2218	2.1	(2,1,0)
29.52	3.0256	14.2	(1,1,1)
29.72	3.0060	16.9	(1,-1,1)
35.17	2.5518	1.0	(2,2,0)
35.84	2.5054	1.1	(2,-2,0)
36.75	2.4457	94.6	(2,1,1)
37.07	2.4250	100.0	(2,-1,1)
39.64	2.2739	49.8	(3,1,0)
40.09	2.2490	39.3	(3,-1,0)
42.84	2.1109	67.0	(2,2,1)
43.41	2.0844	78.5	(2,-2,1)
45.04	2.0128	8.1	(3,0,1)
45.34	2.0003	13.4	(3,2,0)
46.15	1.9668	9.7	(3,-2,0)
46.69	1.9454	67.9	(3,1,1)
47.09	1.9297	58.4	(3,-1,1)
48.46	1.8785	72.6	(0,0,2)
51.09	1.7878	4.1	(4,0,0)
51.78	1.7657	6.0	(3,2,1)
51.86	1.7629	5.0	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.51832

eV/atom

Energy/atom

-10.60542

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.6054

eV/atom

Volume/atom

13.73

Å³

c/a Ratio

0.5253

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0029

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 · 0.571

Element Family

3d-TM

Solute Fraction

0.429

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

0.2971

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.348%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3199

smaller = more stable mixing

VEC

8.071

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.756

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmvf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295375

Reference Citation

The crystal structure and related material properties of CaSc(Cu2P)4 were obtained from the Materials Project database (MP-ID: mp-3295375, 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

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Raw CIF Data

# generated using pymatgen
data_CaSc(Cu2P)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.15222379
_cell_length_b   7.15222379
_cell_length_c   3.75707390
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   88.94906070
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc(Cu2P)4
_chemical_formula_sum   'Ca1 Sc1 Cu8 P4'
_cell_volume   192.15817509
_cell_formula_units_Z   1
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  0.50000000  0.50000000  0.50000000  1.0
  Sc  Sc1  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu2  1  0.66695312  0.91647144  0.50000000  1.0
  Cu  Cu3  1  0.16178315  0.58571850  0.00000000  1.0
  Cu  Cu4  1  0.41428150  0.83821685  0.00000000  1.0
  Cu  Cu5  1  0.91647144  0.66695312  0.50000000  1.0
  Cu  Cu6  1  0.83821685  0.41428150  0.00000000  1.0
  Cu  Cu7  1  0.58571850  0.16178315  0.00000000  1.0
  Cu  Cu8  1  0.08352856  0.33304688  0.50000000  1.0
  Cu  Cu9  1  0.33304688  0.08352856  0.50000000  1.0
  P  P10  1  0.27686600  0.27686600  0.00000000  1.0
  P  P11  1  0.72313400  0.72313400  0.00000000  1.0
  P  P12  1  0.79241050  0.20758950  0.50000000  1.0
  P  P13  1  0.20758950  0.79241050  0.50000000  1.0

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