Yb3Te(BrO2)2

高熵材料 HEA

MP-ID: mp-3250406 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Yb3Te(BrO2)2

MP-ID

mp-3250406

Elements

Sites

Density

8.1505

g/cm³

Volume

177.36

Å³

Cell a

6.6791

Cell b

6.6791

Cell c

5.3819

α Angle

90.00

β Angle

90.00

γ Angle

132.38

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
14.50	6.1106	14.1	(1,-1,0)
24.48	3.6369	8.7	(1,0,1)
27.44	3.2506	1.1	(2,-1,0)
29.23	3.0553	1.3	(2,-2,0)
32.17	2.7825	100.0	(2,-1,1)
33.23	2.6965	20.2	(1,1,0)
33.30	2.6910	20.1	(0,0,2)
44.02	2.0572	3.2	(3,-2,1)
44.48	2.0369	7.4	(3,-3,0)
44.83	2.0217	1.2	(1,-3,0)
44.83	2.0217	1.2	(3,-1,0)
44.89	2.0194	2.5	(2,-2,2)
47.75	1.9047	20.0	(1,1,2)
50.17	1.8184	2.2	(2,0,2)
54.33	1.6887	1.1	(2,1,1)
54.42	1.6860	1.1	(1,0,3)
56.63	1.6253	9.9	(4,-2,0)
56.68	1.6241	9.9	(3,-3,2)
58.12	1.5872	2.6	(4,-3,1)
58.70	1.5728	17.9	(3,0,1)
58.79	1.5707	17.8	(2,-1,3)
67.30	1.3912	9.0	(4,-2,2)
69.75	1.3482	3.1	(2,2,0)
69.92	1.3455	3.1	(0,0,4)

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Energy Properties

Formation Energy/atom

-2.15635

eV/atom

Energy/atom

-20.69767

eV/atom

Energy above Hull

0.9132

eV/atom

Uncorrected Energy

-20.6977

eV/atom

Volume/atom

17.74

Å³

c/a Ratio

0.8058

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

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

O · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2799

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6407

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.713%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9998

smaller = more stable mixing

VEC

7.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9232

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyhq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250406

Reference Citation

The crystal structure and related material properties of Yb3Te(BrO2)2 were obtained from the Materials Project database (MP-ID: mp-3250406, 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_Yb3Te(BrO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67914117
_cell_length_b   6.67914138
_cell_length_c   5.38189226
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   132.37856455
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb3Te(BrO2)2
_chemical_formula_sum   'Yb3 Te1 Br2 O4'
_cell_volume   177.35719099
_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  0.14986874  0.85013126  0.00000000  1.0
  Yb  Yb1  1  0.65313347  0.34686653  0.50000000  1.0
  Yb  Yb2  1  0.33221319  0.66778681  0.50000000  1.0
  Te  Te3  1  0.81199643  0.18800357  0.00000000  1.0
  Br  Br4  1  0.50522058  0.49477942  0.00000000  1.0
  Br  Br5  1  0.01544787  0.98455213  0.50000000  1.0
  O  O6  1  0.98618900  0.49026415  0.76190157  1.0
  O  O7  1  0.50973585  0.01381100  0.23809843  1.0
  O  O8  1  0.50973585  0.01381100  0.76190157  1.0
  O  O9  1  0.98618900  0.49026415  0.23809843  1.0

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