Ca(Re2P)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202825 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Ca(Re2P)2

MP-ID

mp-3202825

Elements

Sites

Density

12.4909

g/cm³

Volume

112.58

Å³

Cell a

7.1385

Cell b

7.1385

Cell c

4.0279

α Angle

90.00

β Angle

90.00

γ Angle

146.74

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
12.94	6.8399	100.0	(1,-1,0)
31.88	2.8075	7.7	(1,0,1)
34.40	2.6070	3.6	(2,-2,1)
37.02	2.4281	79.9	(2,-1,1)
39.53	2.2800	7.2	(3,-3,0)
44.34	2.0432	17.0	(1,1,0)
45.01	2.0140	16.3	(0,0,2)
45.83	1.9798	42.3	(3,-2,1)
46.38	1.9577	9.0	(2,0,0)
47.04	1.9320	8.7	(1,-1,2)
51.86	1.7630	1.0	(3,-4,0)
51.86	1.7630	1.0	(4,-3,0)
53.60	1.7100	6.5	(4,-4,0)
57.02	1.6151	4.3	(4,-3,1)
57.29	1.6081	1.6	(3,-1,1)
60.88	1.5216	4.1	(4,-2,0)
61.43	1.5094	4.0	(3,-3,2)
65.03	1.4343	10.9	(1,1,2)
66.62	1.4038	3.1	(0,2,2)
66.62	1.4038	3.1	(2,0,2)
68.60	1.3680	2.4	(5,-5,0)
70.06	1.3431	1.8	(5,-4,1)
71.06	1.3265	1.6	(4,-3,2)
72.02	1.3113	2.7	(3,-5,0)

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Energy Properties

Formation Energy/atom

-0.51416

eV/atom

Energy/atom

-34.04058

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.0406

eV/atom

Volume/atom

16.08

Å³

c/a Ratio

0.5643

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Re · 0.571

Element Family

5d-TM

Solute Fraction

0.429

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

6.1137

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.489%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3710

smaller = more stable mixing

VEC

5.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.894

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.562

Family

Interstitial Alloy

Matrix Element

Re · 0.571

Related Tasks

Related computation task IDs (1)

aaahafxp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202825

Reference Citation

The crystal structure and related material properties of Ca(Re2P)2 were obtained from the Materials Project database (MP-ID: mp-3202825, 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_Ca(Re2P)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.13850382
_cell_length_b   7.13850414
_cell_length_c   4.02792626
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   146.73666739
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(Re2P)2
_chemical_formula_sum   'Ca1 Re4 P2'
_cell_volume   112.58043131
_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  0.00000000  0.00000000  0.00000000  1.0
  Re  Re1  1  0.69493243  0.30506757  0.00000000  1.0
  Re  Re2  1  0.30506757  0.69493243  0.00000000  1.0
  Re  Re3  1  0.81729638  0.18270262  0.50000000  1.0
  Re  Re4  1  0.18270262  0.81729638  0.50000000  1.0
  P  P5  1  0.58706382  0.41293518  0.50000000  1.0
  P  P6  1  0.41293518  0.58706382  0.50000000  1.0

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