Ce2In3Ru2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-645068 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Ce2In3Ru2

MP-ID

mp-645068

Elements

Sites

Density

8.7412

g/cm³

Volume

628.28

Å³

Cell a

4.7426

Cell b

7.5021

Cell c

17.6584

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

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
19.17	4.6309	3.0	(0,1,3)
20.11	4.4146	2.0	(0,0,4)
21.27	4.1780	3.3	(1,0,2)
22.18	4.0088	1.2	(1,1,0)
24.39	3.6502	5.0	(1,1,2)
26.91	3.3133	7.3	(1,1,3)
27.61	3.2313	1.1	(1,0,4)
28.21	3.1633	1.3	(0,2,3)
30.11	2.9678	1.5	(1,1,4)
30.37	2.9431	11.7	(0,0,6)
30.81	2.9021	100.0	(1,2,1)
31.29	2.8585	12.5	(0,2,4)
32.07	2.7912	87.3	(1,2,2)
32.69	2.7398	5.5	(0,1,6)
33.83	2.6500	74.3	(1,1,5)
34.07	2.6316	17.0	(1,2,3)
34.89	2.5713	1.2	(0,2,5)
35.91	2.5007	26.4	(1,0,6)
36.28	2.4760	1.3	(0,3,1)
36.71	2.4482	3.9	(1,2,4)
37.62	2.3911	31.3	(0,1,7)
37.93	2.3724	1.1	(1,1,6)
37.94	2.3713	82.7	(2,0,0)
38.90	2.3154	4.7	(0,2,6)

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Energy Properties

Formation Energy/atom

-0.43122

eV/atom

Energy/atom

-5.95982

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.3282

eV/atom

Volume/atom

22.44

Å³

c/a Ratio

3.7233

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.2993

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006840

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

In · 0.429

Element Family

PostTransition-Noble

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9707

J/mol·K

Ω Parameter

0.8676

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.064%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4125

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.761

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9821

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaadvrqj aaagaipa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-645068

Reference Citation

The crystal structure and related material properties of Ce2In3Ru2 were obtained from the Materials Project database (MP-ID: mp-645068, 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_Ce2In3Ru2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74263769
_cell_length_b   7.50209045
_cell_length_c   17.65835425
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2In3Ru2
_chemical_formula_sum   'Ce8 In12 Ru8'
_cell_volume   628.27889236
_cell_formula_units_Z   4
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
  Ce  Ce0  1  0.75000000  0.06205934  0.14846561  1.0
  Ce  Ce1  1  0.25000000  0.56205934  0.35153439  1.0
  Ce  Ce2  1  0.25000000  0.44278440  0.92506050  1.0
  Ce  Ce3  1  0.75000000  0.94278440  0.57493950  1.0
  Ce  Ce4  1  0.25000000  0.93794066  0.85153439  1.0
  Ce  Ce5  1  0.75000000  0.43794066  0.64846561  1.0
  Ce  Ce6  1  0.25000000  0.05721560  0.42506050  1.0
  Ce  Ce7  1  0.75000000  0.55721560  0.07493950  1.0
  In  In8  1  0.25000000  0.77259186  0.19406726  1.0
  In  In9  1  0.75000000  0.12431828  0.96833043  1.0
  In  In10  1  0.25000000  0.62431828  0.53166957  1.0
  In  In11  1  0.25000000  0.35813621  0.18319387  1.0
  In  In12  1  0.75000000  0.27259186  0.30593274  1.0
  In  In13  1  0.25000000  0.14186379  0.68319387  1.0
  In  In14  1  0.75000000  0.37568172  0.46833043  1.0
  In  In15  1  0.75000000  0.64186379  0.81680613  1.0
  In  In16  1  0.75000000  0.22740814  0.80593274  1.0
  In  In17  1  0.75000000  0.85813621  0.31680613  1.0
  In  In18  1  0.25000000  0.87568172  0.03166957  1.0
  In  In19  1  0.25000000  0.72740814  0.69406726  1.0
  Ru  Ru20  1  0.25000000  0.23992673  0.52790085  1.0
  Ru  Ru21  1  0.25000000  0.43326264  0.79368250  1.0
  Ru  Ru22  1  0.25000000  0.26007327  0.02790085  1.0
  Ru  Ru23  1  0.25000000  0.06673736  0.29368250  1.0
  Ru  Ru24  1  0.75000000  0.73992673  0.97209915  1.0
  Ru  Ru25  1  0.75000000  0.93326264  0.70631750  1.0
  Ru  Ru26  1  0.75000000  0.56673736  0.20631750  1.0
  Ru  Ru27  1  0.75000000  0.76007327  0.47209915  1.0

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