Ca5La4PrRu4

高熵材料 HEA

MP-ID: mp-3295742 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Ca5La4PrRu4

MP-ID

mp-3295742

Elements

Sites

Density

5.1771

g/cm³

Volume

417.36

Å³

Cell a

9.0646

Cell b

9.0646

Cell c

7.4326

α Angle

84.32

β Angle

84.32

γ Angle

43.42

Space Group

Point Group

Crystal System

Monoclinic

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
10.56	8.3738	100.0	(1,1,0)
11.98	7.3902	6.5	(0,0,1)
14.23	6.2253	15.9	(0,1,0)
14.23	6.2253	15.9	(1,0,0)
15.12	5.8594	4.3	(1,1,1)
16.83	5.2694	2.4	(1,1,-1)
18.27	4.8569	15.2	(1,0,1)
19.00	4.6709	65.0	(1,0,-1)
20.70	4.2904	10.7	(2,1,0)
21.22	4.1869	39.2	(2,2,0)
23.10	3.8499	12.3	(2,1,1)
23.28	3.8217	1.4	(2,2,1)
24.84	3.5851	2.7	(1,2,-1)
24.84	3.5851	2.7	(2,1,-1)
25.29	3.5221	2.5	(1,1,2)
25.55	3.4870	1.1	(2,2,-1)
27.40	3.2549	3.0	(1,1,-2)
27.58	3.2343	10.0	(1,0,2)
28.58	3.1237	32.2	(1,0,-2)
29.25	3.0533	53.3	(1,-1,1)
29.82	2.9965	96.0	(3,2,0)
30.51	2.9297	22.9	(2,2,2)
30.61	2.9206	24.3	(2,1,2)
30.72	2.9101	36.7	(2,0,1)

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Energy Properties

Formation Energy/atom

-0.19056

eV/atom

Energy/atom

-20.56718

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.5672

eV/atom

Volume/atom

29.81

Å³

c/a Ratio

0.8200

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0219

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.357

Element Family

Alkali-AlkEarth

Solute Fraction

0.643

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2721

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5762

J/mol·K

Ω Parameter

0.8259

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.606%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5201

smaller = more stable mixing

VEC

4.071

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.107

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9176

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnji

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295742

Reference Citation

The crystal structure and related material properties of Ca5La4PrRu4 were obtained from the Materials Project database (MP-ID: mp-3295742, 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_Ca5La4PrRu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.06462552
_cell_length_b   9.06462626
_cell_length_c   7.43255779
_cell_angle_alpha   84.31785908
_cell_angle_beta   84.31785796
_cell_angle_gamma   43.41696241
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5La4PrRu4
_chemical_formula_sum   'Ca5 La4 Pr1 Ru4'
_cell_volume   417.35523368
_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  0.36382895  0.21729197  0.82228490  1.0
  Ca  Ca1  1  0.78270803  0.63617105  0.67771510  1.0
  Ca  Ca2  1  0.63817117  0.78587397  0.17701508  1.0
  Ca  Ca3  1  0.21412603  0.36182883  0.32298492  1.0
  Ca  Ca4  1  0.56506022  0.43493978  0.75000000  1.0
  La  La5  1  0.00308728  0.81052323  0.90074005  1.0
  La  La6  1  0.18947677  0.99691272  0.59925995  1.0
  La  La7  1  0.00073952  0.18671607  0.09626169  1.0
  La  La8  1  0.81328393  0.99926048  0.40373831  1.0
  Pr  Pr9  1  0.44508854  0.55491146  0.25000000  1.0
  Ru  Ru10  1  0.13016229  0.65939501  0.59312075  1.0
  Ru  Ru11  1  0.34060499  0.86983771  0.90687925  1.0
  Ru  Ru12  1  0.86129232  0.34763005  0.39962748  1.0
  Ru  Ru13  1  0.65236995  0.13870768  0.10037252  1.0

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