Ba2Ca2Tl2Cr3O10

高熵材料 HEA

MP-ID: mp-1046503 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba2Ca2Tl2Cr3O10

MP-ID

mp-1046503

Elements

Sites

Density

6.1209

g/cm³

Volume

292.87

Å³

Cell a

3.9238

Cell b

3.9373

Cell c

19.1554

α Angle

95.89

β Angle

95.74

γ Angle

90.06

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
4.66	18.9575	100.0	(0,0,1)
9.33	9.4787	1.7	(0,0,2)
14.01	6.3192	1.3	(0,0,3)
18.72	4.7394	3.2	(0,0,4)
25.49	3.4944	3.7	(0,1,2)
25.49	3.4942	4.3	(0,1,-3)
25.54	3.4881	4.6	(1,0,2)
25.59	3.4817	2.8	(1,0,-3)
28.02	3.1849	12.7	(0,1,3)
28.02	3.1846	13.6	(0,1,-4)
28.05	3.1810	13.8	(1,0,3)
28.11	3.1742	11.3	(1,0,-4)
31.09	2.8767	14.0	(0,1,4)
31.09	2.8764	12.6	(0,1,-5)
31.11	2.8745	11.1	(1,0,4)
31.19	2.8680	14.9	(1,0,-5)
32.19	2.7806	22.0	(1,-1,0)
32.22	2.7779	22.3	(1,1,-1)
32.54	2.7518	2.4	(1,-1,1)
32.55	2.7506	5.7	(1,-1,-1)
32.57	2.7492	3.2	(1,1,0)
32.59	2.7479	4.7	(1,1,-2)
33.08	2.7082	14.2	(0,0,7)
37.97	2.3697	7.0	(0,0,8)

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Energy Properties

Formation Energy/atom

-2.26995

eV/atom

Energy/atom

-7.06105

eV/atom

Energy above Hull

0.2155

eV/atom

Uncorrected Energy

-6.3838

eV/atom

Volume/atom

15.41

Å³

c/a Ratio

4.8819

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.6189

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.032840

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

4.3084

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.760%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0790

smaller = more stable mixing

VEC

3.789

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.698

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8327

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachocz aaadyvoi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046503

Reference Citation

The crystal structure and related material properties of Ba2Ca2Tl2Cr3O10 were obtained from the Materials Project database (MP-ID: mp-1046503, 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_Ba2Ca2Tl2Cr3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92378000
_cell_length_b   3.93726183
_cell_length_c   19.15541512
_cell_angle_alpha   95.88812934
_cell_angle_beta   95.74454099
_cell_angle_gamma   90.05522557
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Ca2Tl2Cr3O10
_chemical_formula_sum   'Ba2 Ca2 Tl2 Cr3 O10'
_cell_volume   292.87256178
_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  0.12283100  0.09359700  0.29011200  1.0
  Ba  Ba1  1  0.87809800  0.78780900  0.70944500  1.0
  Ca  Ca2  1  0.96799600  0.88145800  0.90569600  1.0
  Ca  Ca3  1  0.02803200  0.98820900  0.09275200  1.0
  Tl  Tl4  1  0.71911500  0.65193900  0.43989300  1.0
  Tl  Tl5  1  0.28700400  0.20901400  0.56015200  1.0
  Cr  Cr6  1  0.42858700  0.33677900  0.81388100  1.0
  Cr  Cr7  1  0.57028500  0.53843300  0.18524600  1.0
  Cr  Cr8  1  0.49188200  0.43023900  0.99955800  1.0
  O  O9  1  0.93806600  0.34413700  0.83157800  1.0
  O  O10  1  0.38223800  0.28652200  0.71290000  1.0
  O  O11  1  0.43799200  0.84730600  0.83548600  1.0
  O  O12  1  0.78869400  0.83206900  0.56668900  1.0
  O  O13  1  0.49182200  0.93246400  0.00625100  1.0
  O  O14  1  0.56137100  0.03031300  0.16838600  1.0
  O  O15  1  0.61750000  0.59068700  0.28562300  1.0
  O  O16  1  0.05817900  0.52497800  0.16207200  1.0
  O  O17  1  0.21555400  0.27061100  0.43229600  1.0
  O  O18  1  0.98775400  0.42452700  0.99294500  1.0

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