Dy3TmFeOs7

高熵材料 HEA

MP-ID: mp-3293964 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Dy3TmFeOs7

MP-ID

mp-3293964

Elements

Sites

Density

16.0399

g/cm³

Volume

211.59

Å³

Cell a

5.2446

Cell b

5.2446

Cell c

8.8386

α Angle

89.93

β Angle

89.93

γ Angle

60.50

Space Group

Point Group

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
10.01	8.8385	23.8	(0,0,0,1)
19.45	4.5647	10.6	(1,0,-1,0)
19.45	4.5647	10.6	(0,1,-1,0)
19.59	4.5305	31.6	(1,1,-2,0)
20.09	4.4193	9.9	(0,0,0,2)
21.91	4.0569	1.3	(1,0,-1,1)
21.91	4.0569	1.3	(0,1,-1,1)
22.03	4.0340	14.5	(1,1,-2,1)
22.06	4.0293	13.5	(1,1,-2,-1)
28.09	3.1762	2.3	(1,0,-1,2)
28.09	3.1762	2.3	(0,1,-1,2)
28.11	3.1739	2.6	(1,0,-1,-2)
28.11	3.1739	2.6	(0,1,-1,-2)
28.19	3.1657	2.3	(1,1,-2,2)
28.23	3.1612	2.3	(1,1,-2,-2)
30.34	2.9462	1.8	(0,0,0,3)
33.93	2.6421	25.1	(1,-1,0,0)
34.19	2.6222	53.0	(2,1,-3,0)
34.19	2.6222	53.0	(1,2,-3,0)
35.46	2.5314	1.3	(1,-1,0,-1)
35.46	2.5314	1.3	(1,-1,0,1)
35.70	2.5148	1.6	(2,1,-3,1)
35.70	2.5147	1.6	(1,2,-3,1)
35.73	2.5131	1.6	(2,1,-3,-1)

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Energy Properties

Formation Energy/atom

-0.38471

eV/atom

Energy/atom

-43.41608

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-43.4161

eV/atom

Volume/atom

17.63

Å³

c/a Ratio

1.6853

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7828

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.013150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Os · 0.583

Element Family

5d-TM

Solute Fraction

0.417

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0751

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9387

J/mol·K

Ω Parameter

7.8815

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.239%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4480

smaller = more stable mixing

VEC

8.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.007

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7755

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfksy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293964

Reference Citation

The crystal structure and related material properties of Dy3TmFeOs7 were obtained from the Materials Project database (MP-ID: mp-3293964, 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_Dy3TmFeOs7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24460939
_cell_length_b   5.24459289
_cell_length_c   8.83855068
_cell_angle_alpha   89.92947243
_cell_angle_beta   89.92951113
_cell_angle_gamma   60.50052045
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy3TmFeOs7
_chemical_formula_sum   'Dy3 Tm1 Fe1 Os7'
_cell_volume   211.59458694
_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
  Dy  Dy0  1  0.66736230  0.66739395  0.43492490  1.0
  Dy  Dy1  1  0.66694222  0.66696644  0.06524526  1.0
  Dy  Dy2  1  0.33037000  0.33037756  0.93542400  1.0
  Tm  Tm3  1  0.33064985  0.33066565  0.56479351  1.0
  Fe  Fe4  1  0.16637233  0.16640271  0.25093892  1.0
  Os  Os5  1  0.99576323  0.99579968  0.49972715  1.0
  Os  Os6  1  0.99513598  0.99517142  0.00049469  1.0
  Os  Os7  1  0.82556096  0.34976683  0.74886217  1.0
  Os  Os8  1  0.34989470  0.82547125  0.74886269  1.0
  Os  Os9  1  0.83596413  0.83593990  0.74910921  1.0
  Os  Os10  1  0.17877398  0.65724261  0.25080633  1.0
  Os  Os11  1  0.65721232  0.17879898  0.25080616  1.0

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