Ba2Tm(CuO2)4

High-Entropy Materials HEA

MP-ID: mp-6710 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Ba2Tm(CuO2)4

MP-ID

mp-6710

Elements

Sites

Density

6.8487

g/cm³

Volume

200.22

Å³

Cell a

13.6974

Cell b

13.6974

Cell c

3.8341

α Angle

90.00

β Angle

90.00

γ Angle

163.84

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
6.52	13.5614	76.9	(1,-1,0)
19.64	4.5205	8.8	(3,-3,0)
23.20	3.8341	1.9	(0,0,1)
23.33	3.8124	16.0	(1,0,0)
24.12	3.6895	21.7	(1,-1,1)
26.29	3.3904	6.8	(4,-4,0)
26.71	3.3375	12.7	(2,-2,1)
30.57	2.9240	40.5	(3,-3,1)
32.79	2.7313	93.3	(4,-3,0)
33.03	2.7123	1.0	(5,-5,0)
33.14	2.7034	100.0	(1,0,1)
34.47	2.6020	7.6	(2,-1,1)
35.34	2.5398	64.3	(4,-4,1)
37.01	2.4293	3.9	(3,-2,1)
37.91	2.3732	13.4	(5,-4,0)
39.89	2.2602	4.6	(6,-6,0)
40.55	2.2246	18.8	(4,-3,1)
44.92	2.0179	10.8	(5,-4,1)
46.65	1.9471	2.4	(6,-6,1)
46.90	1.9373	18.0	(7,-7,0)
47.21	1.9253	30.6	(1,1,0)
47.42	1.9171	30.1	(0,0,2)
47.71	1.9062	1.4	(2,0,0)
47.92	1.8982	1.4	(1,-1,2)

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Energy Properties

Formation Energy/atom

-2.06603

eV/atom

Energy/atom

-6.35276

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.8521

eV/atom

Volume/atom

13.35

Å³

c/a Ratio

0.2799

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6322

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4523

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.790%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0075

smaller = more stable mixing

VEC

6.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8201

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadngoq aaadrmge aaaetxri aaafyinh aaagjrrw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6710

Reference Citation

The crystal structure and related material properties of Ba2Tm(CuO2)4 were obtained from the Materials Project database (MP-ID: mp-6710, 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_Ba2Tm(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.69738671
_cell_length_b   13.69738671
_cell_length_c   3.83409006
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   163.83939080
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Tm(CuO2)4
_chemical_formula_sum   'Ba2 Tm1 Cu4 O8'
_cell_volume   200.21613476
_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  0.63515606  0.36484394  0.50000000  1.0
  Ba  Ba1  1  0.36484394  0.63515606  0.50000000  1.0
  Tm  Tm2  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu3  1  0.06007389  0.93992611  -0.00000000  1.0
  Cu  Cu4  1  0.93992611  0.06007389  -0.00000000  1.0
  Cu  Cu5  1  0.21269987  0.78730013  0.00000000  1.0
  Cu  Cu6  1  0.78730013  0.21269987  -0.00000000  1.0
  O  O7  1  0.71813208  0.28186792  0.00000000  1.0
  O  O8  1  0.28186792  0.71813208  -0.00000000  1.0
  O  O9  1  0.55090995  0.44909005  0.00000000  1.0
  O  O10  1  0.44909005  0.55090995  -0.00000000  1.0
  O  O11  1  0.05110924  0.94889076  0.50000000  1.0
  O  O12  1  0.94889076  0.05110924  0.50000000  1.0
  O  O13  1  0.14515514  0.85484486  0.00000000  1.0
  O  O14  1  0.85484486  0.14515514  -0.00000000  1.0

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