TmZr(Co5P3)2

High-Entropy Materials HEA

MP-ID: mp-3294373 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

TmZr(Co5P3)2

MP-ID

mp-3294373

Elements

Sites

Density

8.1620

g/cm³

Volume

421.27

Å³

Cell a

3.6063

Cell b

10.0940

Cell c

11.5729

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
8.76	10.0940	2.1	(0,1,0)
11.63	7.6070	7.4	(0,1,1)
15.31	5.7864	2.1	(0,0,2)
17.57	5.0470	2.5	(0,2,0)
17.67	5.0201	2.2	(0,1,2)
19.19	4.6262	1.1	(0,2,1)
24.69	3.6063	1.2	(1,0,0)
24.71	3.6034	3.2	(0,1,3)
26.24	3.3960	1.3	(1,1,0)
26.49	3.3647	1.1	(0,3,0)
27.37	3.2586	11.6	(1,1,1)
29.14	3.0649	3.0	(0,2,3)
29.18	3.0605	6.3	(1,0,2)
30.52	2.9289	1.8	(1,1,2)
30.74	2.9087	11.9	(0,3,2)
30.91	2.8932	3.2	(0,0,4)
31.45	2.8442	2.1	(1,2,1)
32.18	2.7812	2.1	(0,1,4)
35.21	2.5490	3.4	(1,1,3)
36.44	2.4656	12.2	(0,4,1)
36.52	2.4602	8.4	(1,3,0)
37.37	2.4064	1.4	(1,3,1)
38.55	2.3354	17.6	(1,2,3)
38.94	2.3131	3.4	(0,4,2)

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Energy Properties

Formation Energy/atom

-0.78707

eV/atom

Energy/atom

-14.35516

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.3552

eV/atom

Volume/atom

11.70

Å³

c/a Ratio

3.2091

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.4568

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022450

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.556

Element Family

3d-TM

Solute Fraction

0.444

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0139

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4296

J/mol·K

Ω Parameter

5.8331

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.461%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2636

smaller = more stable mixing

VEC

7.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.889

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflir

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294373

Reference Citation

The crystal structure and related material properties of TmZr(Co5P3)2 were obtained from the Materials Project database (MP-ID: mp-3294373, 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_TmZr(Co5P3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.60625534
_cell_length_b   10.09400765
_cell_length_c   11.57284948
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmZr(Co5P3)2
_chemical_formula_sum   'Tm2 Zr2 Co20 P12'
_cell_volume   421.26987915
_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
  Tm  Tm0  1  0.75000000  0.41972659  0.29744991  1.0
  Tm  Tm1  1  0.75000000  0.08027341  0.79744991  1.0
  Zr  Zr2  1  0.25000000  0.58029569  0.70158416  1.0
  Zr  Zr3  1  0.25000000  0.91970431  0.20158416  1.0
  Co  Co4  1  0.25000000  0.71379283  0.99125848  1.0
  Co  Co5  1  0.25000000  0.78620717  0.49125848  1.0
  Co  Co6  1  0.75000000  0.28714985  0.00926747  1.0
  Co  Co7  1  0.75000000  0.21285015  0.50926747  1.0
  Co  Co8  1  0.25000000  0.40845212  0.48877505  1.0
  Co  Co9  1  0.25000000  0.09154788  0.98877505  1.0
  Co  Co10  1  0.75000000  0.59434718  0.51563376  1.0
  Co  Co11  1  0.75000000  0.90565282  0.01563376  1.0
  Co  Co12  1  0.25000000  0.22344298  0.17553706  1.0
  Co  Co13  1  0.25000000  0.27655702  0.67553706  1.0
  Co  Co14  1  0.75000000  0.77515743  0.82502085  1.0
  Co  Co15  1  0.75000000  0.72484257  0.32502085  1.0
  Co  Co16  1  0.25000000  0.87878819  0.69927553  1.0
  Co  Co17  1  0.25000000  0.62121181  0.19927553  1.0
  Co  Co18  1  0.75000000  0.11739226  0.29931995  1.0
  Co  Co19  1  0.75000000  0.38260774  0.79931995  1.0
  Co  Co20  1  0.25000000  0.46687468  0.93099980  1.0
  Co  Co21  1  0.25000000  0.03312532  0.43099980  1.0
  Co  Co22  1  0.75000000  0.53668055  0.06621866  1.0
  Co  Co23  1  0.75000000  0.96331945  0.56621866  1.0
  P  P24  1  0.25000000  0.42281644  0.11388919  1.0
  P  P25  1  0.25000000  0.07718356  0.61388919  1.0
  P  P26  1  0.75000000  0.57784169  0.88315901  1.0
  P  P27  1  0.75000000  0.92215831  0.38315901  1.0
  P  P28  1  0.25000000  0.26798223  0.86731936  1.0
  P  P29  1  0.25000000  0.23201777  0.36731936  1.0
  P  P30  1  0.75000000  0.73363072  0.13453010  1.0
  P  P31  1  0.75000000  0.76636928  0.63453010  1.0
  P  P32  1  0.25000000  0.60167890  0.39188175  1.0
  P  P33  1  0.25000000  0.89832110  0.89188175  1.0
  P  P34  1  0.75000000  0.39914194  0.60887991  1.0
  P  P35  1  0.75000000  0.10085806  0.10887991  1.0

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