Ba2Tl2Cr3O10

高熵材料 HEA

MP-ID: mp-1046536 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba2Tl2Cr3O10

MP-ID

mp-1046536

Elements

Sites

Density

5.8826

g/cm³

Volume

282.11

Å³

Cell a

3.7613

Cell b

3.7618

Cell c

20.0282

α Angle

93.03

β Angle

94.51

γ Angle

89.99

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	19.9382	100.0	(0,0,1)
17.79	4.9845	2.9	(0,0,4)
25.78	3.4553	1.6	(0,1,2)
26.04	3.4220	2.1	(1,0,2)
26.36	3.3816	3.0	(1,0,-3)
26.63	3.3472	3.7	(0,1,-3)
27.89	3.1985	7.2	(0,1,3)
28.23	3.1610	7.7	(1,0,3)
28.64	3.1166	7.8	(1,0,-4)
29.00	3.0795	7.6	(0,1,-4)
30.55	2.9264	4.9	(0,1,4)
30.95	2.8892	3.8	(1,0,4)
31.41	2.8483	7.3	(0,0,7)
31.44	2.8457	2.7	(1,0,-5)
31.85	2.8097	1.9	(0,1,-5)
33.71	2.6591	7.3	(1,-1,0)
33.72	2.6580	7.1	(1,1,-1)
33.84	2.6486	3.5	(1,1,0)
33.93	2.6421	2.8	(1,-1,-1)
34.10	2.6295	1.7	(1,-1,1)
34.21	2.6210	1.2	(1,1,-2)
36.04	2.4923	3.2	(0,0,8)
45.75	1.9833	2.0	(1,1,6)
46.28	1.9617	2.1	(1,-1,-7)

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Energy Properties

Formation Energy/atom

-1.76286

eV/atom

Energy/atom

-6.88166

eV/atom

Energy above Hull

0.4180

eV/atom

Uncorrected Energy

-6.1248

eV/atom

Volume/atom

16.59

Å³

c/a Ratio

5.3248

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.7986

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.027640

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.588

Element Family

Metalloid-Nonmetal

Solute Fraction

0.412

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1218

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3265

J/mol·K

Ω Parameter

2.4837

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.842%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0138

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.262

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8092

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachodx aaaeftqu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046536

Reference Citation

The crystal structure and related material properties of Ba2Tl2Cr3O10 were obtained from the Materials Project database (MP-ID: mp-1046536, 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…

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Raw CIF Data

# generated using pymatgen
data_Ba2Tl2Cr3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76131000
_cell_length_b   3.76182409
_cell_length_c   20.02820656
_cell_angle_alpha   93.02967038
_cell_angle_beta   94.50920294
_cell_angle_gamma   89.98775440
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Tl2Cr3O10
_chemical_formula_sum   'Ba2 Tl2 Cr3 O10'
_cell_volume   282.11259920
_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  0.11017200  0.17067500  0.28694900  1.0
  Ba  Ba1  1  0.79949800  0.81785800  0.71315700  1.0
  Tl  Tl2  1  0.65758200  0.72504700  0.43887100  1.0
  Tl  Tl3  1  0.21163900  0.26682600  0.56043000  1.0
  Cr  Cr4  1  0.34830100  0.34884100  0.82757400  1.0
  Cr  Cr5  1  0.56247900  0.63723600  0.17254500  1.0
  Cr  Cr6  1  0.39728500  0.53159200  0.99931100  1.0
  O  O7  1  0.33861900  0.84396000  0.80608000  1.0
  O  O8  1  0.28146300  0.30281600  0.66396600  1.0
  O  O9  1  0.84426600  0.34907500  0.81878500  1.0
  O  O10  1  0.78671400  0.76082800  0.54474400  1.0
  O  O11  1  0.89928900  0.53218200  0.00262200  1.0
  O  O12  1  0.07046100  0.64237400  0.19359500  1.0
  O  O13  1  0.63411500  0.68771500  0.33499000  1.0
  O  O14  1  0.56348800  0.13869800  0.17928300  1.0
  O  O15  1  0.24751900  0.23238200  0.45424400  1.0
  O  O16  1  0.39757800  0.03059900  0.99590800  1.0

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