Ba2Tl2Zn2Cr3O10

高熵材料 HEA

MP-ID: mp-1046610 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba2Tl2Zn2Cr3O10

MP-ID

mp-1046610

Elements

Sites

Density

6.3756

g/cm³

Volume

294.37

Å³

Cell a

3.8901

Cell b

3.9019

Cell c

19.3974

α Angle

89.87

β Angle

88.94

γ Angle

89.64

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
4.56	19.3940	100.0	(0,0,1)
9.12	9.6970	3.4	(0,0,2)
13.70	6.4647	5.0	(0,0,3)
22.93	3.8788	1.1	(0,0,5)
24.58	3.6224	5.2	(0,1,2)
24.82	3.5869	4.4	(1,0,-2)
26.53	3.3603	3.3	(1,0,3)
26.66	3.3436	9.7	(0,1,3)
26.71	3.3374	2.1	(0,1,-3)
26.97	3.3057	7.4	(1,0,-3)
29.17	3.0617	17.6	(1,0,4)
29.35	3.0428	25.0	(0,1,4)
29.41	3.0367	18.9	(0,1,-4)
29.71	3.0068	26.4	(1,0,-4)
32.29	2.7723	12.4	(1,0,5)
32.31	2.7706	20.8	(0,0,7)
32.40	2.7633	27.6	(1,1,0)
32.59	2.7480	12.4	(0,1,-5)
32.61	2.7459	14.8	(1,-1,0)
32.67	2.7413	4.6	(1,1,1)
32.80	2.7301	4.5	(1,1,-1)
32.89	2.7232	20.2	(1,-1,1)
37.08	2.4243	6.8	(0,0,8)
39.59	2.2766	1.1	(1,0,7)

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Energy Properties

Formation Energy/atom

-1.89118

eV/atom

Energy/atom

-6.60376

eV/atom

Energy above Hull

0.2714

eV/atom

Uncorrected Energy

-5.9266

eV/atom

Volume/atom

15.49

Å³

c/a Ratio

4.9864

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.1655

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.031140

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.526

Element Family

Metalloid-Nonmetal

Solute Fraction

0.474

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3402

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.1424

J/mol·K

Ω Parameter

3.6394

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.073%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0034

smaller = more stable mixing

VEC

4.842

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.874

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8327

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachohq aaadyvdv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046610

Reference Citation

The crystal structure and related material properties of Ba2Tl2Zn2Cr3O10 were obtained from the Materials Project database (MP-ID: mp-1046610, 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_Ba2Tl2Zn2Cr3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89008900
_cell_length_b   3.90188374
_cell_length_c   19.39741134
_cell_angle_alpha   89.87397551
_cell_angle_beta   88.93699591
_cell_angle_gamma   89.63599258
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Tl2Zn2Cr3O10
_chemical_formula_sum   'Ba2 Tl2 Zn2 Cr3 O10'
_cell_volume   294.36975330
_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
  Ba  Ba0  1  0.20666000  0.80756100  0.70282800  1.0
  Ba  Ba1  1  0.84548100  0.15185400  0.29988300  1.0
  Tl  Tl2  1  0.74278100  0.25344900  0.55923700  1.0
  Tl  Tl3  1  0.27181600  0.71944600  0.44445200  1.0
  Zn  Zn4  1  0.87605700  0.13918500  0.11477200  1.0
  Zn  Zn5  1  0.18685600  0.80396000  0.88671300  1.0
  Cr  Cr6  1  0.36955100  0.64760300  0.18093900  1.0
  Cr  Cr7  1  0.70238000  0.30847000  0.81970400  1.0
  Cr  Cr8  1  0.37503900  0.28040400  0.99893100  1.0
  O  O9  1  0.87184600  0.65264300  0.16171400  1.0
  O  O10  1  0.35548500  0.64454700  0.27966400  1.0
  O  O11  1  0.37186900  0.14836000  0.15846200  1.0
  O  O12  1  0.78339000  0.32923800  0.43318500  1.0
  O  O13  1  0.35894800  0.77604300  0.98124100  1.0
  O  O14  1  0.71182800  0.80864800  0.83769500  1.0
  O  O15  1  0.70245200  0.31173500  0.72068200  1.0
  O  O16  1  0.20147000  0.30569100  0.84285700  1.0
  O  O17  1  0.21580000  0.65580900  0.56899100  1.0
  O  O18  1  0.86825200  0.26548200  0.01708900  1.0

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