Ba2Mn3Tl2Zn2O10

高熵材料 HEA

MP-ID: mp-1046513 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba2Mn3Tl2Zn2O10

MP-ID

mp-1046513

Elements

Sites

Density

6.6163

g/cm³

Volume

285.87

Å³

Cell a

3.6280

Cell b

3.9495

Cell c

20.0676

α Angle

95.29

β Angle

93.19

γ Angle

90.00

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
4.43	19.9510	100.0	(0,0,1)
8.86	9.9755	14.0	(0,0,2)
13.31	6.6503	1.2	(0,0,3)
22.28	3.9902	2.1	(0,0,5)
24.58	3.6223	1.6	(1,0,0)
25.10	3.5486	4.8	(0,1,2)
25.22	3.5309	3.3	(0,1,-3)
26.65	3.3454	4.1	(1,0,2)
27.37	3.2584	2.4	(1,0,-3)
27.39	3.2560	19.4	(0,1,3)
27.56	3.2369	16.6	(0,1,-4)
28.71	3.1090	14.2	(1,0,3)
29.66	3.0120	20.3	(1,0,-4)
30.21	2.9583	20.0	(0,1,4)
30.40	2.9399	23.1	(0,1,-5)
31.32	2.8561	22.1	(1,0,4)
31.39	2.8501	16.3	(0,0,7)
32.44	2.7598	15.4	(1,0,-5)
33.55	2.6713	30.1	(1,-1,0)
33.56	2.6706	29.8	(1,1,-1)
33.73	2.6575	3.3	(1,1,0)
33.76	2.6552	5.0	(1,-1,1)
33.96	2.6402	2.8	(1,-1,-1)
34.00	2.6366	4.2	(1,1,-2)

Get direct link

Energy Properties

Formation Energy/atom

-1.84606

eV/atom

Energy/atom

-6.48112

eV/atom

Energy above Hull

0.1840

eV/atom

Uncorrected Energy

-5.8562

eV/atom

Volume/atom

15.05

Å³

c/a Ratio

5.5313

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.0051

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.045490

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

16.8847

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.092%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0188

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.335

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8327

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachodm aaadrtwy aaaefzsn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046513

Reference Citation

The crystal structure and related material properties of Ba2Mn3Tl2Zn2O10 were obtained from the Materials Project database (MP-ID: mp-1046513, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ba2Mn3Tl2Zn2O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62798800
_cell_length_b   3.94951000
_cell_length_c   20.06759233
_cell_angle_alpha   95.28772361
_cell_angle_beta   93.18746015
_cell_angle_gamma   90.00206000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Mn3Tl2Zn2O10
_chemical_formula_sum   'Ba2 Mn3 Tl2 Zn2 O10'
_cell_volume   285.87355969
_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  0.18769900  0.13503700  0.29364400  1.0
  Ba  Ba1  1  0.91473500  0.86398600  0.69234000  1.0
  Mn  Mn2  1  0.42159200  0.42315500  0.81947000  1.0
  Mn  Mn3  1  0.62629200  0.56747400  0.15826300  1.0
  Mn  Mn4  1  0.66193500  0.49478200  0.99027400  1.0
  Tl  Tl5  1  0.78855700  0.70728100  0.43155400  1.0
  Tl  Tl6  1  0.29676800  0.27062100  0.55265900  1.0
  Zn  Zn7  1  0.95237800  0.95565700  0.89362800  1.0
  Zn  Zn8  1  0.11602600  0.03219200  0.07711500  1.0
  O  O9  1  0.40555000  0.92626200  0.82647700  1.0
  O  O10  1  0.43199900  0.37889300  0.72156800  1.0
  O  O11  1  0.93963500  0.44903300  0.87941700  1.0
  O  O12  1  0.72792000  0.75661800  0.53562800  1.0
  O  O13  1  0.18341500  0.51856800  0.04690300  1.0
  O  O14  1  0.13727500  0.58377400  0.19463600  1.0
  O  O15  1  0.69326800  0.65306900  0.32635900  1.0
  O  O16  1  0.63328300  0.05681200  0.13533400  1.0
  O  O17  1  0.17656400  0.20876300  0.43397000  1.0
  O  O18  1  0.69498200  0.99102500  0.98172200  1.0

Get direct link