Sr4CrMoO8

高熵材料 HEA

MP-ID: mp-3295458 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Sr4CrMoO8

MP-ID

mp-3295458

Elements

Sites

Density

5.4444

g/cm³

Volume

191.05

Å³

Cell a

6.9122

Cell b

6.9122

Cell c

5.5112

α Angle

90.00

β Angle

90.00

γ Angle

133.48

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
13.95	6.3505	11.1	(1,-1,0)
16.08	5.5112	1.4	(0,0,1)
17.68	5.0152	2.1	(1,0,0)
21.35	4.1624	1.9	(1,-1,1)
28.10	3.1753	3.0	(2,-2,0)
31.28	2.8598	100.0	(2,-1,1)
32.49	2.7556	34.0	(0,0,2)
32.81	2.7294	33.1	(1,1,0)
42.54	2.1250	10.8	(3,-2,1)
42.71	2.1168	17.2	(3,-3,0)
43.48	2.0812	7.6	(2,-2,2)
43.73	2.0698	3.7	(3,-1,0)
43.73	2.0698	3.7	(1,-3,0)
46.85	1.9392	36.5	(1,1,2)
54.68	1.6787	9.5	(3,-3,2)
54.89	1.6727	9.4	(4,-2,0)
55.53	1.6550	1.0	(3,-1,2)
55.53	1.6550	1.0	(1,-3,2)
55.95	1.6435	1.4	(4,-3,1)
55.95	1.6435	1.4	(3,-4,1)
57.21	1.6103	9.1	(2,-1,3)
57.21	1.6103	9.1	(1,-2,3)
57.62	1.5998	17.8	(3,0,1)
58.10	1.5876	3.2	(4,-4,0)

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Energy Properties

Formation Energy/atom

-2.84034

eV/atom

Energy/atom

-13.51950

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.5195

eV/atom

Volume/atom

13.65

Å³

c/a Ratio

0.7973

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.7618

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019690

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.976%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1180

smaller = more stable mixing

VEC

3.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmyk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295458

Reference Citation

The crystal structure and related material properties of Sr4CrMoO8 were obtained from the Materials Project database (MP-ID: mp-3295458, 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_Sr4CrMoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.91221340
_cell_length_b   6.91221304
_cell_length_c   5.51121456
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   133.48450409
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr4CrMoO8
_chemical_formula_sum   'Sr4 Cr1 Mo1 O8'
_cell_volume   191.05359377
_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  0.35203173  0.64796827  0.00000000  1.0
  Sr  Sr1  1  0.85504794  0.14495206  0.50000000  1.0
  Sr  Sr2  1  0.14495206  0.85504794  0.50000000  1.0
  Sr  Sr3  1  0.64796827  0.35203173  0.00000000  1.0
  Cr  Cr4  1  0.00000000  0.00000000  0.00000000  1.0
  Mo  Mo5  1  0.50000000  0.50000000  0.50000000  1.0
  O  O6  1  0.15987617  0.84012383  0.00000000  1.0
  O  O7  1  0.65940811  0.34059189  0.50000000  1.0
  O  O8  1  0.34059189  0.65940811  0.50000000  1.0
  O  O9  1  0.84012383  0.15987617  0.00000000  1.0
  O  O10  1  0.25225178  0.25225178  0.25009477  1.0
  O  O11  1  0.74774822  0.74774822  0.74990523  1.0
  O  O12  1  0.25225178  0.25225178  0.74990523  1.0
  O  O13  1  0.74774822  0.74774822  0.25009477  1.0

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