Ca5(RuN3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1029860 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Ca5(RuN3)2

MP-ID

mp-1029860

Elements

Sites

Density

4.0209

g/cm³

Volume

401.88

Å³

Cell a

5.9926

Cell b

5.9926

Cell c

12.6194

α Angle

79.34

β Angle

79.34

γ Angle

65.38

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
14.39	6.1553	84.7	(0,0,2)
16.39	5.4077	4.9	(1,0,0)
17.09	5.1872	76.8	(1,0,1)
18.03	4.9201	65.9	(1,1,0)
18.70	4.7445	41.0	(1,0,-1)
20.48	4.3362	33.2	(1,1,2)
20.51	4.3302	41.6	(1,0,2)
23.17	3.8391	44.8	(1,0,-2)
25.54	3.4875	14.9	(1,1,-2)
27.56	3.2363	10.4	(1,-1,0)
28.52	3.1300	4.4	(1,-1,1)
28.86	3.0939	1.5	(1,0,-3)
29.01	3.0777	20.6	(0,0,4)
29.97	2.9811	19.3	(2,1,1)
30.55	2.9259	17.6	(2,1,0)
30.69	2.9130	5.5	(1,1,4)
31.17	2.8697	19.7	(2,1,2)
31.22	2.8645	1.7	(1,-1,2)
31.67	2.8256	61.6	(1,0,4)
32.82	2.7287	92.7	(2,1,-1)
33.13	2.7038	35.1	(2,0,0)
33.96	2.6395	84.6	(2,1,3)
34.58	2.5936	23.2	(2,0,2)
34.82	2.5765	19.7	(2,0,-1)

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Energy Properties

Formation Energy/atom

-0.72455

eV/atom

Energy/atom

-6.77120

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.6046

eV/atom

Volume/atom

15.46

Å³

c/a Ratio

2.1058

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0476

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000120

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.462

Element Family

Metalloid-Nonmetal

Solute Fraction

0.538

Interstitial Fraction

0.462

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0123

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4165

J/mol·K

Ω Parameter

0.0786

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.667%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9349

smaller = more stable mixing

VEC

4.308

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-91.989

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9215

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.504

Family

N-rich Multi-Component

Matrix Element

N · 0.462

Related Tasks

Related computation task IDs (3)

aaacgpnz aaadrxeq aaaeauuu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029860

Reference Citation

The crystal structure and related material properties of Ca5(RuN3)2 were obtained from the Materials Project database (MP-ID: mp-1029860, 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_Ca5(RuN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99257759
_cell_length_b   5.99257759
_cell_length_c   12.61936195
_cell_angle_alpha   79.33731393
_cell_angle_beta   79.33731393
_cell_angle_gamma   65.37527741
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5(RuN3)2
_chemical_formula_sum   'Ca10 Ru4 N12'
_cell_volume   401.88189469
_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  0.37398300  0.62601700  0.75000000  1.0
  Ca  Ca1  1  0.62601700  0.37398300  0.25000000  1.0
  Ca  Ca2  1  0.80310300  0.32208200  0.49963900  1.0
  Ca  Ca3  1  0.67791800  0.19689700  0.00036100  1.0
  Ca  Ca4  1  0.19689700  0.67791800  0.50036100  1.0
  Ca  Ca5  1  0.32208200  0.80310300  0.99963900  1.0
  Ca  Ca6  1  0.04868200  0.27011500  0.78090900  1.0
  Ca  Ca7  1  0.72988500  0.95131800  0.71909100  1.0
  Ca  Ca8  1  0.95131800  0.72988500  0.21909100  1.0
  Ca  Ca9  1  0.27011500  0.04868200  0.28090900  1.0
  Ru  Ru10  1  0.86205500  0.67812300  0.94136100  1.0
  Ru  Ru11  1  0.32187700  0.13794500  0.55863900  1.0
  Ru  Ru12  1  0.13794500  0.32187700  0.05863900  1.0
  Ru  Ru13  1  0.67812300  0.86205500  0.44136100  1.0
  N  N14  1  0.67643000  0.60816100  0.85404000  1.0
  N  N15  1  0.39183900  0.32357000  0.64596000  1.0
  N  N16  1  0.32357000  0.39183900  0.14596000  1.0
  N  N17  1  0.60816100  0.67643000  0.35404000  1.0
  N  N18  1  0.26314400  0.32628400  0.91313600  1.0
  N  N19  1  0.67371600  0.73685600  0.58686400  1.0
  N  N20  1  0.73685600  0.67371600  0.08686400  1.0
  N  N21  1  0.32628400  0.26314400  0.41313600  1.0
  N  N22  1  0.99133500  0.91633800  0.87383200  1.0
  N  N23  1  0.08366200  0.00866500  0.62616800  1.0
  N  N24  1  0.00866500  0.08366200  0.12616800  1.0
  N  N25  1  0.91633800  0.99133500  0.37383200  1.0

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