DyHo(Tm4Bi3)2

高熵材料 HEA

MP-ID: mp-3293215 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

DyHo(Tm4Bi3)2

MP-ID

mp-3293215

Elements

Sites

Density

10.7508

g/cm³

Volume

905.98

Å³

Cell a

8.1463

Cell b

9.3468

Cell c

11.8987

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

Point Group

mm2

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
14.89	5.9493	1.1	(0,0,2)
18.99	4.6734	1.0	(0,2,0)
21.82	4.0731	2.0	(2,0,0)
23.08	3.8536	4.1	(2,0,1)
23.18	3.8371	9.6	(1,2,1)
23.83	3.7340	2.1	(2,1,0)
24.22	3.6751	3.4	(0,2,2)
24.97	3.5660	19.1	(1,0,3)
26.61	3.3500	1.8	(1,2,2)
26.76	3.3318	1.3	(1,1,3)
29.64	3.0140	6.6	(0,3,1)
30.04	2.9747	10.2	(0,0,4)
30.06	2.9732	92.2	(2,2,1)
31.48	2.8416	35.3	(2,0,3)
31.56	2.8350	79.6	(1,2,3)
31.65	2.8267	42.7	(1,3,1)
32.03	2.7942	78.3	(1,0,4)
32.82	2.7286	100.0	(2,2,2)
32.95	2.7187	12.3	(2,1,3)
33.47	2.6771	1.2	(1,1,4)
33.86	2.6474	40.2	(3,0,1)
34.30	2.6141	2.0	(1,3,2)
35.23	2.5472	24.2	(3,1,1)
35.78	2.5094	36.0	(0,2,4)

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Energy Properties

Formation Energy/atom

-0.76533

eV/atom

Energy/atom

-44.31815

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-44.3182

eV/atom

Volume/atom

28.31

Å³

c/a Ratio

1.4606

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7450

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0610

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8208

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.287%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3753

smaller = more stable mixing

VEC

9.688

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjqd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293215

Reference Citation

The crystal structure and related material properties of DyHo(Tm4Bi3)2 were obtained from the Materials Project database (MP-ID: mp-3293215, 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_DyHo(Tm4Bi3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.14626700
_cell_length_b   9.34679746
_cell_length_c   11.89864772
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyHo(Tm4Bi3)2
_chemical_formula_sum   'Dy2 Ho2 Tm16 Bi12'
_cell_volume   905.98097719
_cell_formula_units_Z   2
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
  Dy  Dy0  1  0.31664238  0.25000000  0.21677283  1.0
  Dy  Dy1  1  0.81664238  0.25000000  0.28322717  1.0
  Ho  Ho2  1  0.68401630  0.75000000  0.78337789  1.0
  Ho  Ho3  1  0.18401630  0.75000000  0.71662211  1.0
  Tm  Tm4  1  0.35408678  0.75000000  0.21623068  1.0
  Tm  Tm5  1  0.85408678  0.75000000  0.28376932  1.0
  Tm  Tm6  1  0.64569118  0.25000000  0.78347719  1.0
  Tm  Tm7  1  0.14569118  0.25000000  0.71652281  1.0
  Tm  Tm8  1  0.69184502  0.56589527  0.06015817  1.0
  Tm  Tm9  1  0.19184502  0.93410473  0.43984183  1.0
  Tm  Tm10  1  0.30800697  0.06580886  0.93969182  1.0
  Tm  Tm11  1  0.80800697  0.43419114  0.56030818  1.0
  Tm  Tm12  1  0.30800697  0.43419114  0.93969182  1.0
  Tm  Tm13  1  0.80800697  0.06580886  0.56030818  1.0
  Tm  Tm14  1  0.69184502  0.93410473  0.06015817  1.0
  Tm  Tm15  1  0.19184502  0.56589527  0.43984183  1.0
  Tm  Tm16  1  0.47750030  0.25000000  0.48969853  1.0
  Tm  Tm17  1  0.97750030  0.25000000  0.01030147  1.0
  Tm  Tm18  1  0.52242039  0.75000000  0.51070427  1.0
  Tm  Tm19  1  0.02242039  0.75000000  0.98929573  1.0
  Bi  Bi20  1  0.40396283  0.75000000  0.95891717  1.0
  Bi  Bi21  1  0.90396283  0.75000000  0.54108283  1.0
  Bi  Bi22  1  0.59611872  0.25000000  0.04046551  1.0
  Bi  Bi23  1  0.09611872  0.25000000  0.45953449  1.0
  Bi  Bi24  1  0.56553170  0.99514006  0.32639440  1.0
  Bi  Bi25  1  0.06553170  0.50485994  0.17360560  1.0
  Bi  Bi26  1  0.43439786  0.49566925  0.67403587  1.0
  Bi  Bi27  1  0.93439786  0.00433075  0.82596413  1.0
  Bi  Bi28  1  0.43439786  0.00433075  0.67403587  1.0
  Bi  Bi29  1  0.93439786  0.49566925  0.82596413  1.0
  Bi  Bi30  1  0.56553170  0.50485994  0.32639440  1.0
  Bi  Bi31  1  0.06553170  0.99514006  0.17360560  1.0

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