Yb7Ho(TmIr2)2

高熵材料 HEA

MP-ID: mp-3293840 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Yb7Ho(TmIr2)2

MP-ID

mp-3293840

Elements

Sites

Density

11.5520

g/cm³

Volume

356.91

Å³

Cell a

6.4267

Cell b

7.2368

Cell c

8.4130

α Angle

96.78

β Angle

113.06

γ Angle

90.33

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

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
11.53	7.6743	33.6	(0,0,1)
14.88	5.9518	8.1	(1,0,-1)
15.01	5.9036	6.1	(1,0,0)
18.92	4.6914	1.2	(1,-1,0)
18.95	4.6834	2.3	(1,1,-1)
19.80	4.4846	70.1	(1,-1,-1)
20.01	4.4366	69.3	(1,1,0)
22.08	4.0250	1.9	(1,0,-2)
23.18	3.8372	7.4	(0,0,2)
24.27	3.6677	6.0	(1,1,-2)
24.39	3.6489	4.7	(1,-1,1)
26.01	3.4262	5.9	(0,2,-1)
28.37	3.1461	36.3	(1,-2,0)
28.48	3.1341	41.9	(1,2,-1)
28.82	3.0981	19.0	(0,2,1)
29.64	3.0141	14.5	(1,-2,-1)
29.87	2.9912	10.9	(1,2,0)
30.03	2.9759	2.4	(2,0,-2)
30.28	2.9518	5.6	(2,0,0)
30.40	2.9402	59.1	(2,-1,-1)
30.57	2.9247	67.1	(2,1,-1)
31.74	2.8194	45.3	(1,2,-2)
31.76	2.8177	43.8	(1,-2,1)
31.84	2.8102	65.5	(0,2,-2)

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Energy Properties

Formation Energy/atom

-0.78598

eV/atom

Energy/atom

-41.37645

eV/atom

Energy above Hull

0.0073

eV/atom

Uncorrected Energy

-41.3765

eV/atom

Volume/atom

25.49

Å³

c/a Ratio

1.3091

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0087

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Yb · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.752%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4807

smaller = more stable mixing

VEC

12.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8447

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkoe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293840

Reference Citation

The crystal structure and related material properties of Yb7Ho(TmIr2)2 were obtained from the Materials Project database (MP-ID: mp-3293840, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Yb7Ho(TmIr2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42664969
_cell_length_b   7.23675971
_cell_length_c   8.41294515
_cell_angle_alpha   96.78221077
_cell_angle_beta   113.05907231
_cell_angle_gamma   90.32513184
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb7Ho(TmIr2)2
_chemical_formula_sum   'Yb7 Ho1 Tm2 Ir4'
_cell_volume   356.91119911
_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  0.79554809  0.57462467  0.82314494  1.0
  Yb  Yb1  1  0.02919904  0.08072009  0.82346730  1.0
  Yb  Yb2  1  0.19321491  0.41831518  0.17068943  1.0
  Yb  Yb3  1  0.63840432  0.81891629  0.43350465  1.0
  Yb  Yb4  1  0.20439467  0.68294179  0.56472812  1.0
  Yb  Yb5  1  0.36462873  0.17782367  0.56607078  1.0
  Yb  Yb6  1  0.80274629  0.31767409  0.43490868  1.0
  Ho  Ho7  1  0.97039899  0.91762016  0.16374791  1.0
  Tm  Tm8  1  0.42863443  0.74860927  0.99936447  1.0
  Tm  Tm9  1  0.56230764  0.25308405  0.00263920  1.0
  Ir  Ir10  1  0.81649346  0.58328250  0.21365976  1.0
  Ir  Ir11  1  0.61741504  0.92920890  0.80628359  1.0
  Ir  Ir12  1  0.18754168  0.42475047  0.78489524  1.0
  Ir  Ir13  1  0.38907171  0.07242986  0.21289692  1.0

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