YbPr6OsBr12

高熵材料 HEA

MP-ID: mp-3294719 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

YbPr6OsBr12

MP-ID

mp-3294719

Elements

Sites

Density

4.9386

g/cm³

Volume

728.81

Å³

Cell a

9.5378

Cell b

9.6863

Cell c

9.5330

α Angle

107.51

β Angle

106.78

γ Angle

107.40

Space Group

P-1

Point Group

-1

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
10.57	8.3720	19.3	(0,1,0)
10.69	8.2762	20.6	(1,0,0)
10.70	8.2672	19.9	(0,0,1)
11.42	7.7491	60.1	(0,1,-1)
11.42	7.7458	58.3	(1,-1,0)
11.56	7.6540	57.6	(1,0,-1)
15.66	5.6601	4.6	(1,-1,1)
15.68	5.6531	4.6	(1,1,-1)
15.70	5.6449	4.8	(1,-1,-1)
19.29	4.6024	3.3	(0,2,-1)
19.30	4.5995	3.3	(1,-2,0)
19.50	4.5518	3.8	(2,-1,0)
19.51	4.5501	2.7	(0,1,-2)
19.59	4.5311	2.7	(2,0,-1)
19.61	4.5267	3.7	(1,0,-2)
21.23	4.1860	8.0	(0,2,0)
21.47	4.1381	7.3	(2,0,0)
21.50	4.1336	6.7	(0,0,2)
24.25	3.6704	6.7	(1,-2,-1)
24.38	3.6509	5.9	(1,-1,2)
24.40	3.6484	6.0	(2,1,-1)
25.21	3.5332	1.0	(1,1,1)
25.37	3.5107	1.8	(1,-2,2)
25.58	3.4825	1.7	(2,1,-2)

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Energy Properties

Formation Energy/atom

-1.83036

eV/atom

Energy/atom

-23.08261

eV/atom

Energy above Hull

0.0171

eV/atom

Uncorrected Energy

-23.0826

eV/atom

Volume/atom

36.44

Å³

c/a Ratio

0.9995

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9996

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001370

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Br · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9673

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0418

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.090%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8626

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflvz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294719

Reference Citation

The crystal structure and related material properties of YbPr6OsBr12 were obtained from the Materials Project database (MP-ID: mp-3294719, 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_YbPr6OsBr12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.53781761
_cell_length_b   9.68627483
_cell_length_c   9.53298532
_cell_angle_alpha   107.50753158
_cell_angle_beta   106.77595829
_cell_angle_gamma   107.40274398
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbPr6OsBr12
_chemical_formula_sum   'Yb1 Pr6 Os1 Br12'
_cell_volume   728.81480525
_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  0.50000000  0.50000000  0.50000000  1.0
  Pr  Pr1  1  0.31417698  0.10941283  0.02617077  1.0
  Pr  Pr2  1  0.02681686  0.32364685  0.11497060  1.0
  Pr  Pr3  1  0.10874969  0.02708913  0.31366247  1.0
  Pr  Pr4  1  0.89125031  0.97291087  0.68633853  1.0
  Pr  Pr5  1  0.97318314  0.67635415  0.88503040  1.0
  Pr  Pr6  1  0.68582402  0.89058717  0.97383023  1.0
  Os  Os7  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br8  1  0.68103790  0.21710142  0.06933100  1.0
  Br  Br9  1  0.38183896  0.46316487  0.17260683  1.0
  Br  Br10  1  0.06991575  0.68448761  0.21829587  1.0
  Br  Br11  1  0.78016601  0.93033203  0.31851772  1.0
  Br  Br12  1  0.46513940  0.17660494  0.38346233  1.0
  Br  Br13  1  0.17281882  0.38228417  0.46669340  1.0
  Br  Br14  1  0.82718118  0.61771683  0.53330660  1.0
  Br  Br15  1  0.53486060  0.82339606  0.61653767  1.0
  Br  Br16  1  0.21983499  0.06966897  0.68148228  1.0
  Br  Br17  1  0.93008425  0.31551239  0.78170513  1.0
  Br  Br18  1  0.61816204  0.53683513  0.82739317  1.0
  Br  Br19  1  0.31896310  0.78289858  0.93066900  1.0

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