Ca(Pr3Rh2)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293362 · Space group: P-4c2 (#116)

Materials Project API

Basic Information

Formula

Ca(Pr3Rh2)3

MP-ID

mp-3293362

Elements

Sites

Density

7.6340

g/cm³

Volume

837.74

Å³

Cell a

11.2847

Cell b

11.2847

Cell c

6.5786

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4c2

Point Group

-42m

Crystal System

Tetragonal

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
7.83	11.2847	11.5	(1,0,0)
11.09	7.9795	11.7	(1,1,0)
17.57	5.0467	5.0	(2,1,0)
22.20	4.0042	6.0	(2,1,1)
23.65	3.7616	1.4	(3,0,0)
24.95	3.5685	1.5	(3,1,0)
28.26	3.1579	23.8	(1,0,2)
28.45	3.1368	100.0	(3,1,1)
28.52	3.1298	1.2	(3,2,0)
31.48	2.8417	9.6	(2,0,2)
31.66	2.8263	49.4	(3,2,1)
32.49	2.7556	65.8	(2,1,2)
33.70	2.6598	3.6	(3,3,0)
35.53	2.5270	74.0	(4,1,1)
35.58	2.5233	71.9	(4,2,0)
36.28	2.4761	33.8	(3,0,2)
37.17	2.4186	33.0	(3,1,2)
38.20	2.3560	32.5	(4,2,1)
39.75	2.2674	12.5	(3,2,2)
40.77	2.2131	4.8	(5,1,0)
42.20	2.1414	10.3	(4,0,2)
42.34	2.1348	2.4	(5,0,1)
42.99	2.1039	1.3	(4,1,2)
43.77	2.0682	2.5	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.58461

eV/atom

Energy/atom

-26.61532

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.6153

eV/atom

Volume/atom

26.18

Å³

c/a Ratio

0.5830

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.563

Element Family

Lanthanide

Solute Fraction

0.438

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8647

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1894

J/mol·K

Ω Parameter

4.7183

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.262%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5639

smaller = more stable mixing

VEC

5.188

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.420

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7871

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjvu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293362

Reference Citation

The crystal structure and related material properties of Ca(Pr3Rh2)3 were obtained from the Materials Project database (MP-ID: mp-3293362, 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_Ca(Pr3Rh2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.28472127
_cell_length_b   11.28472127
_cell_length_c   6.57854721
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(Pr3Rh2)3
_chemical_formula_sum   'Ca2 Pr18 Rh12'
_cell_volume   837.74466183
_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  0.00000000  0.00000000  0.50000000  1.0
  Ca  Ca1  1  0.00000000  0.00000000  0.00000000  1.0
  Pr  Pr2  1  0.28863799  0.09008142  0.39177834  1.0
  Pr  Pr3  1  0.28863799  0.90991858  0.89177834  1.0
  Pr  Pr4  1  0.71136201  0.09008142  0.89177834  1.0
  Pr  Pr5  1  0.71136201  0.90991858  0.39177834  1.0
  Pr  Pr6  1  0.59038117  0.79193432  0.89023103  1.0
  Pr  Pr7  1  0.59038117  0.20806568  0.39023103  1.0
  Pr  Pr8  1  0.40961883  0.79193432  0.39023103  1.0
  Pr  Pr9  1  0.40961883  0.20806568  0.89023103  1.0
  Pr  Pr10  1  0.20806568  0.40961883  0.60976897  1.0
  Pr  Pr11  1  0.20806568  0.59038117  0.10976897  1.0
  Pr  Pr12  1  0.79193432  0.40961883  0.10976897  1.0
  Pr  Pr13  1  0.79193432  0.59038117  0.60976897  1.0
  Pr  Pr14  1  0.90991858  0.71136201  0.10822166  1.0
  Pr  Pr15  1  0.90991858  0.28863799  0.60822166  1.0
  Pr  Pr16  1  0.09008142  0.71136201  0.60822166  1.0
  Pr  Pr17  1  0.09008142  0.28863799  0.10822166  1.0
  Pr  Pr18  1  0.50000000  0.50000000  0.00000000  1.0
  Pr  Pr19  1  0.50000000  0.50000000  0.50000000  1.0
  Rh  Rh20  1  0.84077902  0.15922098  0.25000000  1.0
  Rh  Rh21  1  0.84077902  0.84077902  0.75000000  1.0
  Rh  Rh22  1  0.15922098  0.15922098  0.75000000  1.0
  Rh  Rh23  1  0.15922098  0.84077902  0.25000000  1.0
  Rh  Rh24  1  0.65492355  0.34507645  0.75000000  1.0
  Rh  Rh25  1  0.65492355  0.65492355  0.25000000  1.0
  Rh  Rh26  1  0.34507645  0.34507645  0.25000000  1.0
  Rh  Rh27  1  0.34507645  0.65492355  0.75000000  1.0
  Rh  Rh28  1  0.50000000  0.00000000  0.12641870  1.0
  Rh  Rh29  1  0.50000000  0.00000000  0.62641870  1.0
  Rh  Rh30  1  0.00000000  0.50000000  0.87358130  1.0
  Rh  Rh31  1  0.00000000  0.50000000  0.37358130  1.0

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