Sr4TiRhO8

高熵材料 HEA

MP-ID: mp-3295762 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Sr4TiRhO8

MP-ID

mp-3295762

Elements

Sites

Density

5.4724

g/cm³

Volume

190.94

Å³

Cell a

6.8914

Cell b

6.8914

Cell c

5.4950

α Angle

90.00

β Angle

90.00

γ Angle

132.97

Space Group

Cmmm

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
14.01	6.3191	12.7	(1,-1,0)
16.13	5.4950	2.4	(0,0,1)
17.59	5.0423	3.7	(1,0,0)
21.43	4.1465	2.5	(1,-1,1)
28.25	3.1596	3.2	(2,-2,0)
31.31	2.8567	100.0	(2,-1,1)
32.57	2.7494	34.4	(1,1,0)
32.59	2.7475	34.3	(0,0,2)
37.27	2.4126	1.3	(1,0,2)
42.67	2.1190	12.7	(3,-2,1)
42.94	2.1064	16.6	(3,-3,0)
43.64	2.0741	3.9	(3,-1,0)
43.64	2.0741	3.9	(1,-3,0)
43.66	2.0733	7.8	(2,-2,2)
46.74	1.9435	37.5	(1,1,2)
54.91	1.6721	4.6	(4,-2,0)
54.91	1.6721	4.6	(2,-4,0)
54.93	1.6717	9.1	(3,-3,2)
55.51	1.6554	2.2	(3,-1,2)
56.17	1.6374	1.4	(4,-3,1)
56.17	1.6374	1.4	(3,-4,1)
57.33	1.6073	9.2	(3,0,1)
57.33	1.6073	9.2	(0,3,1)
57.36	1.6065	9.2	(2,-1,3)

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Energy Properties

Formation Energy/atom

-2.78798

eV/atom

Energy/atom

-13.17633

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.1763

eV/atom

Volume/atom

13.64

Å³

c/a Ratio

0.7974

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9998

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005240

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

0.1649

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.862%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1227

smaller = more stable mixing

VEC

3.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.487

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnkc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295762

Reference Citation

The crystal structure and related material properties of Sr4TiRhO8 were obtained from the Materials Project database (MP-ID: mp-3295762, 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_Sr4TiRhO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89135430
_cell_length_b   6.89135316
_cell_length_c   5.49499861
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   132.97278648
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr4TiRhO8
_chemical_formula_sum   'Sr4 Ti1 Rh1 O8'
_cell_volume   190.93977180
_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
  Sr  Sr0  1  0.64549781  0.35450219  0.00000000  1.0
  Sr  Sr1  1  0.14490948  0.85509052  0.50000000  1.0
  Sr  Sr2  1  0.85509052  0.14490948  0.50000000  1.0
  Sr  Sr3  1  0.35450219  0.64549781  0.00000000  1.0
  Ti  Ti4  1  0.00000000  0.00000000  0.00000000  1.0
  Rh  Rh5  1  0.50000000  0.50000000  0.50000000  1.0
  O  O6  1  0.75229479  0.75229479  0.75165884  1.0
  O  O7  1  0.24770521  0.24770521  0.24834116  1.0
  O  O8  1  0.24770521  0.24770521  0.75165884  1.0
  O  O9  1  0.75229479  0.75229479  0.24834116  1.0
  O  O10  1  0.84138687  0.15861313  0.00000000  1.0
  O  O11  1  0.33849577  0.66150423  0.50000000  1.0
  O  O12  1  0.66150423  0.33849577  0.50000000  1.0
  O  O13  1  0.15861313  0.84138687  0.00000000  1.0

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