HoEr4Os2C7

高熵材料 HEA

MP-ID: mp-3293820 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

HoEr4Os2C7

MP-ID

mp-3293820

Elements

Sites

Density

11.1844

g/cm³

Volume

192.79

Å³

Cell a

8.0786

Cell b

8.0786

Cell c

3.4756

α Angle

90.00

β Angle

90.00

γ Angle

121.80

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
12.54	7.0588	20.5	(1,-1,0,0)
12.89	6.8662	6.4	(0,1,-1,0)
12.89	6.8662	6.4	(1,0,-1,0)
25.23	3.5294	4.9	(2,-2,0,0)
25.95	3.4331	1.2	(0,2,-2,0)
25.95	3.4331	1.2	(2,0,-2,0)
28.63	3.1181	1.9	(1,-1,0,1)
28.79	3.1009	30.1	(1,0,-1,1)
33.73	2.6572	29.9	(3,-2,-1,0)
34.04	2.6340	7.9	(2,-1,-1,1)
34.15	2.6256	38.3	(1,-3,2,0)
34.15	2.6256	38.3	(3,-1,-2,0)
34.45	2.6033	100.0	(1,1,-2,1)
34.84	2.5754	30.5	(2,1,-3,0)
36.28	2.4764	98.0	(2,-2,0,1)
36.80	2.4425	2.7	(0,2,-2,1)
36.80	2.4425	2.7	(2,0,-2,1)
38.25	2.3529	1.7	(3,-3,0,0)
39.37	2.2887	6.0	(0,3,-3,0)
39.37	2.2887	6.0	(3,0,-3,0)
42.84	2.1109	14.8	(3,-2,-1,1)
43.18	2.0950	2.7	(3,-1,-2,1)
46.21	1.9646	15.7	(2,2,-4,0)
46.49	1.9535	5.1	(4,-3,-1,0)

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Energy Properties

Formation Energy/atom

-0.50663

eV/atom

Energy/atom

-25.09121

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.0912

eV/atom

Volume/atom

13.77

Å³

c/a Ratio

0.4302

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

1.1710

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7357

J/mol·K

Ω Parameter

4.4213

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.521%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6028

smaller = more stable mixing

VEC

7.357

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.656

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8447

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfknk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293820

Reference Citation

The crystal structure and related material properties of HoEr4Os2C7 were obtained from the Materials Project database (MP-ID: mp-3293820, 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_HoEr4Os2C7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.07861464
_cell_length_b   8.07861540
_cell_length_c   3.47558863
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   121.79714980
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoEr4Os2C7
_chemical_formula_sum   'Ho1 Er4 Os2 C7'
_cell_volume   192.78786031
_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
  Ho  Ho0  1  0.50000000  0.50000000  0.00000000  1.0
  Er  Er1  1  0.07712556  0.33796974  0.50000000  1.0
  Er  Er2  1  0.92287444  0.66203026  0.50000000  1.0
  Er  Er3  1  0.66203026  0.92287444  0.50000000  1.0
  Er  Er4  1  0.33796974  0.07712556  0.50000000  1.0
  Os  Os5  1  0.71456373  0.28543627  0.00000000  1.0
  Os  Os6  1  0.28543627  0.71456373  0.00000000  1.0
  C  C7  1  0.63057956  0.36942044  0.50000000  1.0
  C  C8  1  0.36942044  0.63057956  0.50000000  1.0
  C  C9  1  0.00000000  0.00000000  0.00000000  1.0
  C  C10  1  0.17216246  0.17216246  0.00000000  1.0
  C  C11  1  0.82783754  0.82783754  0.00000000  1.0
  C  C12  1  0.00000000  0.50000000  0.00000000  1.0
  C  C13  1  0.50000000  0.00000000  0.00000000  1.0

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