Dy2Er3Os2C7

高熵材料 HEA

MP-ID: mp-3295796 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Dy2Er3Os2C7

MP-ID

mp-3295796

Elements

Sites

Density

11.0293

g/cm³

Volume

194.42

Å³

Cell a

8.1168

Cell b

8.0933

Cell c

3.4865

α Angle

90.00

β Angle

90.00

γ Angle

121.91

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
12.49	7.0858	21.8	(1,-1,0)
12.85	6.8901	6.9	(1,0,0)
12.89	6.8701	5.6	(0,1,0)
25.14	3.5429	4.8	(2,-2,0)
25.86	3.4450	1.2	(2,0,0)
25.94	3.4350	1.3	(0,2,0)
28.53	3.1283	2.0	(1,-1,1)
28.70	3.1109	14.4	(1,0,1)
28.71	3.1090	15.6	(0,1,1)
33.57	2.6696	14.4	(3,-2,0)
33.65	2.6637	15.6	(2,-3,0)
33.90	2.6440	4.0	(2,-1,1)
33.95	2.6406	4.2	(1,-2,1)
33.99	2.6374	38.9	(3,-1,0)
34.11	2.6284	37.7	(1,-3,0)
34.37	2.6095	100.0	(1,1,1)
34.76	2.5810	14.6	(2,1,0)
34.80	2.5778	15.8	(1,2,0)
36.15	2.4850	98.6	(2,-2,1)
36.67	2.4505	3.1	(2,0,1)
36.73	2.4469	2.7	(0,2,1)
38.10	2.3619	1.7	(3,-3,0)
39.23	2.2967	6.3	(3,0,0)
39.34	2.2900	6.1	(0,3,0)

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Energy Properties

Formation Energy/atom

-0.49926

eV/atom

Energy/atom

-24.88076

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.8808

eV/atom

Volume/atom

13.89

Å³

c/a Ratio

0.4295

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2326

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2482

J/mol·K

Ω Parameter

4.6347

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.521%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6056

smaller = more stable mixing

VEC

7.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.656

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8892

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnlk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295796

Reference Citation

The crystal structure and related material properties of Dy2Er3Os2C7 were obtained from the Materials Project database (MP-ID: mp-3295796, 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_Dy2Er3Os2C7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.11684043
_cell_length_b   8.09326740
_cell_length_c   3.48644702
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   121.91175188
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy2Er3Os2C7
_chemical_formula_sum   'Dy2 Er3 Os2 C7'
_cell_volume   194.41587130
_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  0.50014883  0.50034669  0.00000000  1.0
  Dy  Dy1  1  0.07527389  0.33523764  0.50000000  1.0
  Er  Er2  1  0.92271544  0.66297329  0.50000000  1.0
  Er  Er3  1  0.66039269  0.92277255  0.50000000  1.0
  Er  Er4  1  0.33965345  0.07683961  0.50000000  1.0
  Os  Os5  1  0.71467508  0.28597885  0.00000000  1.0
  Os  Os6  1  0.28468930  0.71486109  0.00000000  1.0
  C  C7  1  0.63193750  0.36935172  0.50000000  1.0
  C  C8  1  0.36810272  0.63173115  0.50000000  1.0
  C  C9  1  0.00088379  0.99926474  0.00000000  1.0
  C  C10  1  0.17389956  0.16954206  0.00000000  1.0
  C  C11  1  0.82753807  0.82877085  0.00000000  1.0
  C  C12  1  0.99964180  0.50185859  0.00000000  1.0
  C  C13  1  0.50045088  0.00047017  0.00000000  1.0

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