Yb3HoTi4O12

高熵材料 HEA

MP-ID: mp-3294092 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Yb3HoTi4O12

MP-ID

mp-3294092

Elements

Sites

Density

8.1353

g/cm³

Volume

217.90

Å³

Cell a

5.2761

Cell b

5.4601

Cell c

7.5638

α Angle

90.00

β Angle

90.00

γ Angle

89.84

Space Group

Point Group

Crystal System

Monoclinic

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
20.52	4.3273	2.3	(1,0,1)
23.41	3.7993	32.0	(1,1,0)
23.48	3.7890	31.9	(1,-1,0)
23.52	3.7819	39.9	(0,0,2)
26.25	3.3951	17.5	(1,1,1)
26.31	3.3877	18.3	(1,-1,1)
32.81	2.7301	38.8	(0,2,0)
33.43	2.6803	100.0	(1,1,2)
33.48	2.6767	99.1	(1,-1,2)
33.98	2.6380	49.8	(2,0,0)
34.94	2.5679	24.9	(0,2,1)
39.74	2.2684	3.4	(2,1,1)
39.82	2.2640	3.4	(2,-1,1)
40.76	2.2136	22.1	(0,2,2)
41.75	2.1637	32.7	(2,0,2)
43.06	2.1008	6.5	(1,1,3)
43.10	2.0990	6.9	(1,-1,3)
44.34	2.0428	1.1	(1,2,2)
47.89	1.8997	19.9	(2,2,0)
48.02	1.8945	19.2	(2,-2,0)
48.12	1.8909	28.9	(0,0,4)
49.19	1.8522	13.6	(0,2,3)
49.47	1.8424	11.5	(2,2,1)
49.61	1.8377	11.9	(2,-2,1)

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Energy Properties

Formation Energy/atom

-3.48729

eV/atom

Energy/atom

-16.78183

eV/atom

Energy above Hull

0.1125

eV/atom

Uncorrected Energy

-16.7818

eV/atom

Volume/atom

10.89

Å³

c/a Ratio

1.4336

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018360

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0627

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8356

J/mol·K

Ω Parameter

0.0619

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.065%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0390

smaller = more stable mixing

VEC

5.850

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-96.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkxw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294092

Reference Citation

The crystal structure and related material properties of Yb3HoTi4O12 were obtained from the Materials Project database (MP-ID: mp-3294092, 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_Yb3HoTi4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27608369
_cell_length_b   5.46011046
_cell_length_c   7.56375531
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.84407398
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb3HoTi4O12
_chemical_formula_sum   'Yb3 Ho1 Ti4 O12'
_cell_volume   217.89585428
_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  0.51443154  0.94402857  0.75000000  1.0
  Yb  Yb1  1  0.48534190  0.05689326  0.25000000  1.0
  Yb  Yb2  1  0.01284946  0.55438414  0.25000000  1.0
  Ho  Ho3  1  0.98563750  0.43745655  0.75000000  1.0
  Ti  Ti4  1  0.00155188  0.99747798  0.00275848  1.0
  Ti  Ti5  1  0.00155188  0.99747798  0.49724152  1.0
  Ti  Ti6  1  0.49767207  0.50154904  0.00308244  1.0
  Ti  Ti7  1  0.49767207  0.50154904  0.49691756  1.0
  O  O8  1  0.09240635  0.02974497  0.75000000  1.0
  O  O9  1  0.19964051  0.29782795  0.04536243  1.0
  O  O10  1  0.19964051  0.29782795  0.45463757  1.0
  O  O11  1  0.30076482  0.79787136  0.45149014  1.0
  O  O12  1  0.30076482  0.79787136  0.04850986  1.0
  O  O13  1  0.39758363  0.52850687  0.75000000  1.0
  O  O14  1  0.58941566  0.47422124  0.25000000  1.0
  O  O15  1  0.70504991  0.20764891  0.94836496  1.0
  O  O16  1  0.70504991  0.20764891  0.55163504  1.0
  O  O17  1  0.80301414  0.69903618  0.55247689  1.0
  O  O18  1  0.80301414  0.69903618  0.94752311  1.0
  O  O19  1  0.90694930  0.97194250  0.25000000  1.0

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