Yb6Re2HN6

高熵材料 HEA

MP-ID: mp-3295839 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Yb6Re2HN6

MP-ID

mp-3295839

Elements

Sites

Density

11.7316

g/cm³

Volume

211.71

Å³

Cell a

5.9888

Cell b

5.9888

Cell c

5.9888

α Angle

95.43

β Angle

95.43

γ Angle

95.43

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

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
14.94	5.9294	25.3	(1,0,0)
25.09	3.5491	2.0	(1,1,-1)
28.67	3.1136	24.4	(1,1,1)
30.14	2.9647	14.1	(2,0,0)
32.32	2.7699	50.2	(1,0,-2)
32.32	2.7699	100.0	(2,0,-1)
35.08	2.5579	19.7	(2,-1,-1)
35.23	2.5474	69.2	(2,1,0)
36.47	2.4639	62.3	(1,2,-1)
36.47	2.4639	31.1	(2,1,-1)
40.37	2.2341	18.1	(2,1,1)
40.73	2.2152	6.8	(2,0,-2)
40.73	2.2152	3.4	(2,-2,0)
43.62	2.0751	21.6	(2,1,-2)
45.47	1.9948	9.9	(2,2,0)
45.92	1.9765	2.8	(3,0,0)
46.91	1.9367	5.1	(1,0,-3)
46.91	1.9367	2.6	(3,0,-1)
50.15	1.8189	7.8	(1,0,3)
50.15	1.8189	15.6	(3,1,0)
50.57	1.8050	2.5	(3,1,-1)
51.50	1.7745	2.3	(2,2,-2)
51.50	1.7745	1.1	(2,-2,-2)
54.64	1.6796	8.4	(1,3,1)

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Energy Properties

Formation Energy/atom

-1.17176

eV/atom

Energy/atom

-26.65344

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.6534

eV/atom

Volume/atom

14.11

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Yb · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.400

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1822

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8290

J/mol·K

Ω Parameter

2.8369

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.005%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8703

smaller = more stable mixing

VEC

8.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.209

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnnb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295839

Reference Citation

The crystal structure and related material properties of Yb6Re2HN6 were obtained from the Materials Project database (MP-ID: mp-3295839, 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_Yb6Re2HN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98878822
_cell_length_b   5.98878895
_cell_length_c   5.98878935
_cell_angle_alpha   95.42534987
_cell_angle_beta   95.42534780
_cell_angle_gamma   95.42534488
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb6Re2HN6
_chemical_formula_sum   'Yb6 Re2 H1 N6'
_cell_volume   211.70759205
_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
  Yb  Yb0  1  0.62871208  0.11942002  0.78497283  1.0
  Yb  Yb1  1  0.11942002  0.78497283  0.62871208  1.0
  Yb  Yb2  1  0.78497283  0.62871208  0.11942002  1.0
  Yb  Yb3  1  0.37128792  0.88057998  0.21502717  1.0
  Yb  Yb4  1  0.88057998  0.21502717  0.37128792  1.0
  Yb  Yb5  1  0.21502717  0.37128792  0.88057998  1.0
  Re  Re6  1  0.62607483  0.62607483  0.62607483  1.0
  Re  Re7  1  0.37392517  0.37392517  0.37392517  1.0
  H  H8  1  0.00000000  0.00000000  0.00000000  1.0
  N  N9  1  0.73702318  0.86877345  0.46995109  1.0
  N  N10  1  0.86877345  0.46995109  0.73702318  1.0
  N  N11  1  0.46995109  0.73702318  0.86877345  1.0
  N  N12  1  0.26297682  0.13122655  0.53004891  1.0
  N  N13  1  0.13122655  0.53004891  0.26297682  1.0
  N  N14  1  0.53004891  0.26297682  0.13122655  1.0

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