CaSm(RuO3)4

High-Entropy Materials HEA

MP-ID: mp-3293380 · Space group: Pmn2_1 (#31)

Materials Project API

Basic Information

Formula

CaSm(RuO3)4

MP-ID

mp-3293380

Elements

Sites

Density

6.1586

g/cm³

Volume

424.24

Å³

Cell a

5.2835

Cell b

7.3888

Cell c

10.8673

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmn2_1

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
8.14	10.8673	2.5	(0,0,1)
14.50	6.1102	18.5	(0,1,1)
16.31	5.4336	4.9	(0,0,2)
18.67	4.7517	12.8	(1,0,1)
20.29	4.3774	10.0	(0,1,2)
20.67	4.2978	13.2	(1,1,0)
22.24	3.9966	5.6	(1,1,1)
23.49	3.7880	12.8	(1,0,2)
24.09	3.6944	21.0	(0,2,0)
24.58	3.6224	2.1	(0,0,3)
26.44	3.3708	8.3	(1,1,2)
27.42	3.2526	2.3	(0,1,3)
29.23	3.0551	16.6	(0,2,2)
29.91	2.9877	71.9	(1,0,3)
30.65	2.9166	100.0	(1,2,1)
32.32	2.7698	10.0	(1,1,3)
32.97	2.7168	10.1	(0,0,4)
33.89	2.6448	12.5	(1,2,2)
33.93	2.6417	22.3	(2,0,0)
34.68	2.5865	1.3	(0,2,3)
34.95	2.5670	6.6	(2,0,1)
35.20	2.5499	3.6	(0,1,4)
37.08	2.4248	4.3	(2,1,1)
37.21	2.4161	6.6	(1,0,4)

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Energy Properties

Formation Energy/atom

-1.73161

eV/atom

Energy/atom

-13.40605

eV/atom

Energy above Hull

0.0316

eV/atom

Uncorrected Energy

-13.4061

eV/atom

Volume/atom

11.78

Å³

c/a Ratio

2.0568

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1141

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000270

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9257

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6963

J/mol·K

Ω Parameter

6.7182

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.151%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8186

smaller = more stable mixing

VEC

4.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.862

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6678

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjwm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293380

Reference Citation

The crystal structure and related material properties of CaSm(RuO3)4 were obtained from the Materials Project database (MP-ID: mp-3293380, 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_CaSm(RuO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28348444
_cell_length_b   7.38875407
_cell_length_c   10.86728629
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSm(RuO3)4
_chemical_formula_sum   'Ca2 Sm2 Ru8 O24'
_cell_volume   424.24111192
_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  0.54655583  0.25000000  0.95250054  1.0
  Ca  Ca1  1  0.04655583  0.75000000  0.54749946  1.0
  Sm  Sm2  1  0.45350387  0.75000000  0.04590978  1.0
  Sm  Sm3  1  0.95350387  0.25000000  0.45409022  1.0
  Ru  Ru4  1  0.55555120  0.49934599  0.64020508  1.0
  Ru  Ru5  1  0.05555120  0.50065401  0.85979492  1.0
  Ru  Ru6  1  0.44405939  0.99610627  0.36130696  1.0
  Ru  Ru7  1  0.94405939  0.00389373  0.13869304  1.0
  Ru  Ru8  1  0.05555120  0.99934599  0.85979492  1.0
  Ru  Ru9  1  0.55555120  0.00065401  0.64020508  1.0
  Ru  Ru10  1  0.94405939  0.49610627  0.13869304  1.0
  Ru  Ru11  1  0.44405939  0.50389373  0.36130696  1.0
  O  O12  1  0.67317828  0.25000000  0.62221508  1.0
  O  O13  1  0.17317828  0.75000000  0.87778492  1.0
  O  O14  1  0.32874163  0.75000000  0.37766214  1.0
  O  O15  1  0.82874163  0.25000000  0.12233786  1.0
  O  O16  1  0.44424186  0.75000000  0.64900597  1.0
  O  O17  1  0.94424186  0.25000000  0.85099403  1.0
  O  O18  1  0.55886633  0.25000000  0.35129910  1.0
  O  O19  1  0.05886633  0.75000000  0.14870090  1.0
  O  O20  1  0.11755652  0.43892546  0.28809237  1.0
  O  O21  1  0.61755652  0.56107454  0.21190763  1.0
  O  O22  1  0.87923379  0.94018849  0.71301506  1.0
  O  O23  1  0.37923379  0.05981151  0.78698494  1.0
  O  O24  1  0.77152478  0.95660797  0.97655350  1.0
  O  O25  1  0.27152478  0.04339203  0.52344650  1.0
  O  O26  1  0.22953093  0.45975562  0.02383919  1.0
  O  O27  1  0.72953093  0.54024438  0.47616081  1.0
  O  O28  1  0.22953093  0.04024438  0.02383919  1.0
  O  O29  1  0.72953093  0.95975562  0.47616081  1.0
  O  O30  1  0.77152478  0.54339203  0.97655350  1.0
  O  O31  1  0.27152478  0.45660797  0.52344650  1.0
  O  O32  1  0.61755652  0.93892546  0.21190763  1.0
  O  O33  1  0.11755652  0.06107454  0.28809237  1.0
  O  O34  1  0.37923379  0.44018849  0.78698494  1.0
  O  O35  1  0.87923379  0.55981151  0.71301506  1.0

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