Sm5(RhO6)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3294225 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Sm5(RhO6)2

MP-ID

mp-3294225

Elements

Sites

Density

7.1936

g/cm³

Volume

265.37

Å³

Cell a

6.9509

Cell b

6.9509

Cell c

7.4064

α Angle

74.52

β Angle

74.52

γ Angle

50.92

Space Group

C2/m

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
12.51	7.0753	4.1	(0,0,1)
14.78	5.9953	4.8	(1,1,0)
16.31	5.4346	7.2	(1,1,1)
16.57	5.3487	1.9	(1,0,0)
16.57	5.3487	1.9	(0,1,0)
19.44	4.5662	5.8	(0,1,1)
19.44	4.5662	5.8	(1,0,1)
22.09	4.0247	7.8	(1,1,-1)
22.12	4.0194	8.2	(1,0,-1)
22.12	4.0193	8.2	(0,1,-1)
25.16	3.5389	10.1	(1,1,2)
25.17	3.5377	8.3	(0,0,2)
26.69	3.3396	5.9	(2,1,1)
26.69	3.3396	5.9	(1,2,1)
26.83	3.3224	96.5	(2,1,0)
26.83	3.3223	96.5	(1,2,0)
28.35	3.1479	100.0	(0,1,2)
28.35	3.1479	100.0	(1,0,2)
28.70	3.1101	2.1	(2,2,1)
29.80	2.9977	29.9	(2,2,0)
29.90	2.9881	34.3	(1,-1,0)
32.11	2.7877	11.8	(1,2,2)
32.11	2.7877	11.8	(2,1,2)
32.12	2.7864	10.4	(1,0,-2)

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Energy Properties

Formation Energy/atom

-2.83292

eV/atom

Energy/atom

-16.97015

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.9702

eV/atom

Volume/atom

13.97

Å³

c/a Ratio

1.0655

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011310

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8785

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3041

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.699%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9900

smaller = more stable mixing

VEC

5.053

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7997

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflcz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294225

Reference Citation

The crystal structure and related material properties of Sm5(RhO6)2 were obtained from the Materials Project database (MP-ID: mp-3294225, 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_Sm5(RhO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.95093185
_cell_length_b   6.95091874
_cell_length_c   7.40641928
_cell_angle_alpha   74.51820733
_cell_angle_beta   74.51836337
_cell_angle_gamma   50.92099846
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm5(RhO6)2
_chemical_formula_sum   'Sm5 Rh2 O12'
_cell_volume   265.36864358
_cell_formula_units_Z   1
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
  Sm  Sm0  1  0.30448862  0.30447872  0.35818611  1.0
  Sm  Sm1  1  0.69586116  0.69585516  0.64120387  1.0
  Sm  Sm2  1  0.69203917  0.69202657  0.16719860  1.0
  Sm  Sm3  1  0.30763329  0.30762834  0.83179051  1.0
  Sm  Sm4  1  0.00019484  0.00021822  0.49931269  1.0
  Rh  Rh5  1  0.75426976  0.24564971  0.99937930  1.0
  Rh  Rh6  1  0.24564837  0.75427212  0.99937987  1.0
  O  O7  1  0.09572200  0.59798469  0.57613853  1.0
  O  O8  1  0.99944514  0.99948150  0.17551045  1.0
  O  O9  1  0.40240346  0.90400935  0.42472334  1.0
  O  O10  1  0.50015211  0.50010637  0.18096944  1.0
  O  O11  1  0.10034332  0.57598720  0.08113311  1.0
  O  O12  1  0.90400555  0.40240324  0.42472586  1.0
  O  O13  1  0.00035742  0.00040849  0.82378705  1.0
  O  O14  1  0.59798769  0.09572886  0.57613166  1.0
  O  O15  1  0.49990100  0.49987254  0.81958296  1.0
  O  O16  1  0.57600506  0.10035132  0.08113473  1.0
  O  O17  1  0.42345821  0.90009504  0.91985151  1.0
  O  O18  1  0.90008382  0.42344154  0.91986042  1.0

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