Er2Th(Co3P2)3

高熵材料 HEA

MP-ID: mp-3293453 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

Er2Th(Co3P2)3

MP-ID

mp-3293453

Elements

Sites

Density

9.0417

g/cm³

Volume

471.18

Å³

Cell a

3.7186

Cell b

10.4334

Cell c

12.1445

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmn

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
7.28	12.1445	2.8	(0,0,1)
11.18	7.9139	3.6	(0,1,1)
18.51	4.7932	8.6	(0,2,1)
21.96	4.0482	5.2	(0,0,3)
22.47	3.9570	13.8	(0,2,2)
25.04	3.5557	7.9	(1,0,1)
25.43	3.5028	10.5	(1,1,0)
26.48	3.3656	7.7	(1,1,1)
26.66	3.3434	3.4	(0,3,1)
28.14	3.1712	1.6	(1,0,2)
29.42	3.0361	9.2	(0,0,4)
29.44	3.0342	1.8	(1,1,2)
29.60	3.0179	9.4	(0,3,2)
30.42	2.9381	8.3	(1,2,1)
30.67	2.9152	4.6	(0,1,4)
33.06	2.7098	1.2	(1,2,2)
33.84	2.6488	13.2	(1,1,3)
33.98	2.6380	9.7	(0,3,3)
34.17	2.6241	1.1	(0,2,4)
34.38	2.6084	3.0	(0,4,0)
35.19	2.5502	5.6	(0,4,1)
36.13	2.4863	14.8	(1,3,1)
37.01	2.4289	1.6	(0,0,5)
37.08	2.4248	10.8	(1,2,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.89985

eV/atom

Energy/atom

-18.36911

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.3691

eV/atom

Volume/atom

13.09

Å³

c/a Ratio

3.2659

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0183

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.017020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1175

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2908

J/mol·K

Ω Parameter

1.6839

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.521%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3102

smaller = more stable mixing

VEC

7.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

7.214

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8061

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjzh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293453

Reference Citation

The crystal structure and related material properties of Er2Th(Co3P2)3 were obtained from the Materials Project database (MP-ID: mp-3293453, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Er2Th(Co3P2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71862946
_cell_length_b   10.43338945
_cell_length_c   12.14447614
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2Th(Co3P2)3
_chemical_formula_sum   'Er4 Th2 Co18 P12'
_cell_volume   471.18028435
_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
  Er  Er0  1  0.50000000  0.81629103  0.20497553  1.0
  Er  Er1  1  0.50000000  0.18370897  0.20497553  1.0
  Er  Er2  1  0.00000000  0.68370897  0.79502447  1.0
  Er  Er3  1  0.00000000  0.31629103  0.79502447  1.0
  Th  Th4  1  0.00000000  0.50000000  0.52420630  1.0
  Th  Th5  1  0.50000000  0.00000000  0.47579370  1.0
  Co  Co6  1  0.50000000  0.50000000  0.15133196  1.0
  Co  Co7  1  0.00000000  0.00000000  0.84866804  1.0
  Co  Co8  1  0.50000000  0.50000000  0.70437889  1.0
  Co  Co9  1  0.00000000  0.00000000  0.29562111  1.0
  Co  Co10  1  0.00000000  0.50000000  0.98560216  1.0
  Co  Co11  1  0.50000000  0.00000000  0.01439784  1.0
  Co  Co12  1  0.50000000  0.33342869  0.99465223  1.0
  Co  Co13  1  0.50000000  0.66657131  0.99465223  1.0
  Co  Co14  1  0.00000000  0.16657131  0.00534777  1.0
  Co  Co15  1  0.00000000  0.83342869  0.00534777  1.0
  Co  Co16  1  0.50000000  0.30037472  0.42777845  1.0
  Co  Co17  1  0.50000000  0.69962528  0.42777845  1.0
  Co  Co18  1  0.00000000  0.19962528  0.57222155  1.0
  Co  Co19  1  0.00000000  0.80037472  0.57222155  1.0
  Co  Co20  1  0.50000000  0.88130784  0.71616210  1.0
  Co  Co21  1  0.50000000  0.11869216  0.71616210  1.0
  Co  Co22  1  0.00000000  0.61869216  0.28383790  1.0
  Co  Co23  1  0.00000000  0.38130784  0.28383790  1.0
  P  P24  1  0.50000000  0.50000000  0.88173080  1.0
  P  P25  1  0.00000000  0.00000000  0.11826920  1.0
  P  P26  1  0.50000000  0.50000000  0.33706964  1.0
  P  P27  1  0.00000000  0.00000000  0.66293036  1.0
  P  P28  1  0.50000000  0.30427785  0.61844761  1.0
  P  P29  1  0.50000000  0.69572215  0.61844761  1.0
  P  P30  1  0.00000000  0.19572215  0.38155239  1.0
  P  P31  1  0.00000000  0.80427785  0.38155239  1.0
  P  P32  1  0.50000000  0.84529845  0.89545135  1.0
  P  P33  1  0.50000000  0.15470155  0.89545135  1.0
  P  P34  1  0.00000000  0.65470155  0.10454865  1.0
  P  P35  1  0.00000000  0.34529845  0.10454865  1.0

Get direct link