Ca7Pr3Rh4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295420 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ca7Pr3Rh4

MP-ID

mp-3295420

Elements

Sites

Density

4.5619

g/cm³

Volume

405.82

Å³

Cell a

8.7393

Cell b

8.9053

Cell c

7.4981

α Angle

83.28

β Angle

82.80

γ Angle

44.55

Space Group

Point Group

Crystal System

Triclinic

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
10.94	8.0906	55.7	(1,1,0)
11.91	7.4331	13.4	(0,0,1)
14.19	6.2424	100.0	(0,1,0)
14.47	6.1197	50.7	(1,0,0)
15.09	5.8707	9.1	(1,1,1)
17.23	5.1477	6.1	(1,1,-1)
18.19	4.8766	10.6	(0,1,1)
18.21	4.8708	30.7	(1,0,1)
18.92	4.6895	57.2	(0,1,-1)
19.34	4.5907	18.6	(1,0,-1)
20.87	4.2572	1.2	(1,2,0)
21.45	4.1418	7.3	(2,1,0)
21.97	4.0453	3.1	(2,2,0)
23.06	3.8575	37.3	(1,2,1)
23.43	3.7964	21.8	(2,1,1)
23.62	3.7666	1.4	(2,2,1)
23.94	3.7165	5.4	(0,0,2)
25.02	3.5589	3.0	(1,1,2)
25.08	3.5500	1.6	(1,2,-1)
25.73	3.4626	3.5	(2,1,-1)
26.66	3.3436	1.5	(1,-1,0)
27.31	3.2651	20.9	(1,0,2)
27.44	3.2506	19.9	(0,1,2)
27.70	3.2208	4.7	(1,1,-2)

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Energy Properties

Formation Energy/atom

-0.40969

eV/atom

Energy/atom

-17.12575

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.1258

eV/atom

Volume/atom

28.99

Å³

c/a Ratio

0.8580

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5259

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001300

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0346

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6017

J/mol·K

Ω Parameter

0.8488

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.436%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5629

smaller = more stable mixing

VEC

4.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.749

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9417

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmwy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295420

Reference Citation

The crystal structure and related material properties of Ca7Pr3Rh4 were obtained from the Materials Project database (MP-ID: mp-3295420, 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_Ca7Pr3Rh4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.73933750
_cell_length_b   8.90530644
_cell_length_c   7.49805180
_cell_angle_alpha   83.28337249
_cell_angle_beta   82.79933710
_cell_angle_gamma   44.54960082
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca7Pr3Rh4
_chemical_formula_sum   'Ca7 Pr3 Rh4'
_cell_volume   405.82477994
_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  0.01552525  0.80720665  0.91562380  1.0
  Ca  Ca1  1  0.19843031  0.98540359  0.58473714  1.0
  Ca  Ca2  1  0.98969541  0.19059629  0.08574767  1.0
  Ca  Ca3  1  0.80636529  0.00934641  0.41347708  1.0
  Ca  Ca4  1  0.35944685  0.20593108  0.81901339  1.0
  Ca  Ca5  1  0.79034873  0.64370470  0.68517301  1.0
  Ca  Ca6  1  0.63299931  0.80060525  0.17968572  1.0
  Pr  Pr7  1  0.20044193  0.36739960  0.32190400  1.0
  Pr  Pr8  1  0.57157768  0.42961828  0.74658439  1.0
  Pr  Pr9  1  0.43774056  0.56735718  0.24977446  1.0
  Rh  Rh10  1  0.19040523  0.58940120  0.57028094  1.0
  Rh  Rh11  1  0.39653740  0.80289700  0.92530306  1.0
  Rh  Rh12  1  0.82615888  0.40385305  0.42139550  1.0
  Rh  Rh13  1  0.58432615  0.19667772  0.08129886  1.0

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