Ca2La2YRu2

High-Entropy Materials HEA

MP-ID: mp-3296646 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Ca2La2YRu2

MP-ID

mp-3296646

Elements

Sites

Density

5.2754

g/cm³

Volume

408.58

Å³

Cell a

6.6625

Cell b

7.2994

Cell c

9.0873

α Angle

95.99

β Angle

111.50

γ Angle

90.00

Space Group

C2/c

Point Group

2/m

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
10.53	8.4014	100.0	(0,0,1)
14.30	6.1934	17.1	(1,0,-1)
18.45	4.8092	8.8	(1,1,-1)
19.23	4.6167	44.8	(1,-1,-1)
20.72	4.2873	5.8	(1,0,-2)
21.15	4.2007	26.9	(0,0,2)
23.18	3.8378	7.2	(1,1,-2)
25.64	3.4745	1.9	(0,2,-1)
27.87	3.2017	4.0	(0,2,1)
27.99	3.1876	5.2	(1,2,-1)
29.04	3.0747	25.1	(1,2,0)
29.51	3.0272	37.9	(2,1,-1)
29.78	3.0005	69.1	(1,0,-3)
30.71	2.9113	17.5	(0,2,-2)
30.90	2.8940	20.9	(1,2,-2)
30.93	2.8915	34.7	(2,1,-2)
31.09	2.8762	26.8	(1,1,-3)
31.89	2.8064	9.0	(2,-1,-2)
31.96	2.8005	24.5	(0,0,3)
33.44	2.6795	29.9	(1,-1,-3)
33.71	2.6587	31.0	(1,-2,-2)
34.36	2.6101	13.1	(2,0,-3)
34.43	2.6045	9.0	(0,2,2)
35.74	2.5123	4.9	(2,1,-3)

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Energy Properties

Formation Energy/atom

-0.23782

eV/atom

Energy/atom

-20.91336

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.9134

eV/atom

Volume/atom

29.18

Å³

c/a Ratio

1.3640

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1070

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000260

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.286

Element Family

Alkali-AlkEarth

Solute Fraction

0.714

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

J/mol·K

Ω Parameter

0.6972

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.408%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5088

smaller = more stable mixing

VEC

4.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.780

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfosc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296646

Reference Citation

The crystal structure and related material properties of Ca2La2YRu2 were obtained from the Materials Project database (MP-ID: mp-3296646, 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_Ca2La2YRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66247921
_cell_length_b   7.29938300
_cell_length_c   9.08733486
_cell_angle_alpha   95.98726620
_cell_angle_beta   111.50488478
_cell_angle_gamma   89.99999840
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2La2YRu2
_chemical_formula_sum   'Ca4 La4 Y2 Ru4'
_cell_volume   408.57823185
_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  0.63414735  0.81905193  0.41922935  1.0
  Ca  Ca1  1  0.21491901  0.68094807  0.58077065  1.0
  Ca  Ca2  1  0.36585265  0.18094807  0.58077065  1.0
  Ca  Ca3  1  0.78508099  0.31905193  0.41922935  1.0
  La  La4  1  0.99430488  0.90052363  0.18460720  1.0
  La  La5  1  0.80969868  0.59947637  0.81539280  1.0
  La  La6  1  0.00569512  0.09947637  0.81539280  1.0
  La  La7  1  0.19030132  0.40052363  0.18460720  1.0
  Y  Y8  1  0.44150629  0.75000000  1.00000000  1.0
  Y  Y9  1  0.55849371  0.25000000  0.00000000  1.0
  Ru  Ru10  1  0.84639478  0.58786035  0.19805372  1.0
  Ru  Ru11  1  0.64834106  0.91213965  0.80194628  1.0
  Ru  Ru12  1  0.15360522  0.41213965  0.80194628  1.0
  Ru  Ru13  1  0.35165894  0.08786035  0.19805372  1.0

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