CaEr(Cu2P)4

High-Entropy Materials HEA

MP-ID: mp-3294486 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

CaEr(Cu2P)4

MP-ID

mp-3294486

Elements

Sites

Density

7.1017

g/cm³

Volume

196.32

Å³

Cell a

7.1920

Cell b

7.1920

Cell c

3.7957

α Angle

90.00

β Angle

90.00

γ Angle

89.23

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
12.31	7.1914	61.9	(1,0,0)
17.32	5.1198	1.1	(1,1,0)
23.44	3.7957	6.8	(0,0,1)
24.76	3.5957	7.3	(2,0,0)
26.55	3.3568	9.8	(1,0,1)
27.59	3.2336	4.3	(2,1,0)
27.89	3.1988	13.4	(2,-1,0)
29.29	3.0492	30.7	(1,1,1)
34.35	2.6104	10.6	(2,0,1)
35.05	2.5599	5.5	(2,2,0)
35.55	2.5255	5.3	(2,-2,0)
36.50	2.4615	99.0	(2,1,1)
36.74	2.4461	100.0	(2,-1,1)
37.52	2.3971	3.9	(3,0,0)
39.46	2.2834	46.5	(3,1,0)
39.80	2.2650	42.3	(3,-1,0)
42.60	2.1223	18.8	(2,2,1)
43.02	2.1026	62.7	(2,-2,1)
45.18	2.0071	16.7	(3,2,0)
46.41	1.9566	64.3	(3,1,1)
46.70	1.9450	12.4	(3,-1,1)
47.93	1.8979	51.5	(0,0,2)
49.68	1.8350	4.2	(1,0,2)
52.28	1.7497	7.3	(4,1,0)

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Energy Properties

Formation Energy/atom

-0.54964

eV/atom

Energy/atom

-12.24581

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.2458

eV/atom

Volume/atom

14.02

Å³

c/a Ratio

0.5278

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.571

Element Family

3d-TM

Solute Fraction

0.429

Interstitial Fraction

0.286

High-Entropy Alloy Features

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

0.4807

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.373%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3349

smaller = more stable mixing

VEC

8.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.612

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflna

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294486

Reference Citation

The crystal structure and related material properties of CaEr(Cu2P)4 were obtained from the Materials Project database (MP-ID: mp-3294486, 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_CaEr(Cu2P)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19203136
_cell_length_b   7.19203136
_cell_length_c   3.79572744
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.22557541
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaEr(Cu2P)4
_chemical_formula_sum   'Ca1 Er1 Cu8 P4'
_cell_volume   196.31726372
_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
  Er  Er1  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu2  1  0.66507158  0.91556937  0.50000000  1.0
  Cu  Cu3  1  0.16248894  0.58519039  0.00000000  1.0
  Cu  Cu4  1  0.41480961  0.83751106  0.00000000  1.0
  Cu  Cu5  1  0.91556937  0.66507158  0.50000000  1.0
  Cu  Cu6  1  0.83751106  0.41480961  0.00000000  1.0
  Cu  Cu7  1  0.58519039  0.16248894  0.00000000  1.0
  Cu  Cu8  1  0.08443063  0.33492842  0.50000000  1.0
  Cu  Cu9  1  0.33492842  0.08443063  0.50000000  1.0
  P  P10  1  0.27986635  0.27986635  0.00000000  1.0
  P  P11  1  0.72013365  0.72013365  0.00000000  1.0
  P  P12  1  0.78747217  0.21252783  0.50000000  1.0
  P  P13  1  0.21252783  0.78747217  0.50000000  1.0

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