Ce2Sm2HoRu2

高熵材料 HEA

MP-ID: mp-3295732 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Ce2Sm2HoRu2

MP-ID

mp-3295732

Elements

Sites

Density

8.3808

g/cm³

Volume

375.67

Å³

Cell a

6.4832

Cell b

6.9425

Cell c

8.9810

α Angle

94.45

β Angle

111.16

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
10.60	8.3465	4.5	(0,0,1)
14.66	6.0434	1.2	(1,0,0)
19.80	4.4850	22.8	(1,1,0)
23.99	3.7099	1.1	(1,-1,1)
25.40	3.5070	4.8	(1,1,1)
25.75	3.4592	8.8	(0,2,0)
27.07	3.2941	1.5	(0,2,-1)
27.52	3.2416	2.8	(2,0,-1)
28.75	3.1055	7.8	(0,2,1)
29.36	3.0420	31.9	(1,2,-1)
29.56	3.0217	4.1	(2,0,0)
30.11	2.9682	100.0	(1,0,2)
30.15	2.9639	5.7	(1,2,0)
30.45	2.9354	71.9	(2,1,-1)
31.92	2.8039	30.0	(1,-1,2)
31.96	2.8002	17.3	(2,-1,0)
32.17	2.7822	12.9	(0,0,3)
32.21	2.7793	15.7	(0,2,-2)
32.41	2.7628	28.3	(1,2,-2)
32.69	2.7390	13.3	(2,1,0)
33.73	2.6574	42.8	(1,1,2)
34.54	2.5967	33.4	(1,2,1)
35.04	2.5606	21.8	(0,2,2)
35.05	2.5600	28.5	(2,0,1)

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Energy Properties

Formation Energy/atom

-0.36416

eV/atom

Energy/atom

-29.63238

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.6324

eV/atom

Volume/atom

26.83

Å³

c/a Ratio

1.3853

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7063

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.007200

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.286

Element Family

Lanthanide

Solute Fraction

0.714

Interstitial Fraction

0.000

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

1.9492

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.250%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4702

smaller = more stable mixing

VEC

6.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.698

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfniy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295732

Reference Citation

The crystal structure and related material properties of Ce2Sm2HoRu2 were obtained from the Materials Project database (MP-ID: mp-3295732, 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_Ce2Sm2HoRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48316337
_cell_length_b   6.94254234
_cell_length_c   8.98098570
_cell_angle_alpha   94.45148648
_cell_angle_beta   111.15782900
_cell_angle_gamma   89.99999842
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2Sm2HoRu2
_chemical_formula_sum   'Ce4 Sm4 Ho2 Ru4'
_cell_volume   375.67374077
_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
  Ce  Ce0  1  0.97824279  0.89695844  0.18294931  1.0
  Ce  Ce1  1  0.79529348  0.60304156  0.81705069  1.0
  Ce  Ce2  1  0.02175721  0.10304156  0.81705069  1.0
  Ce  Ce3  1  0.20470652  0.39695844  0.18294931  1.0
  Sm  Sm4  1  0.64770992  0.81901882  0.43221589  1.0
  Sm  Sm5  1  0.21549402  0.68098118  0.56778411  1.0
  Sm  Sm6  1  0.35229008  0.18098118  0.56778411  1.0
  Sm  Sm7  1  0.78450598  0.31901882  0.43221589  1.0
  Ho  Ho8  1  0.42351019  0.75000000  0.00000000  1.0
  Ho  Ho9  1  0.57648981  0.25000000  1.00000000  1.0
  Ru  Ru10  1  0.85274092  0.59356809  0.21335374  1.0
  Ru  Ru11  1  0.63938818  0.90643191  0.78664626  1.0
  Ru  Ru12  1  0.14725908  0.40643191  0.78664626  1.0
  Ru  Ru13  1  0.36061182  0.09356809  0.21335374  1.0

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